From ba8de0b4431e59f8228aec952a921788f85a038c Mon Sep 17 00:00:00 2001 From: Zixiang Shang Date: Fri, 13 Mar 2026 02:33:27 +0800 Subject: [PATCH 1/4] Migrate documentation from Sphinx to MkDocs - Replace Sphinx setup (docs/source/, Makefile, make.bat) with MkDocs - Add mkdocs.yml with Material theme and mkdocstrings (numpy style) - Add new docs pages: index, installation, usage, api, examples - Update .readthedocs.yaml to build with MkDocs on Python 3.11 - Update docs/requirements.txt for MkDocs dependencies - Remove committed Sphinx HTML build artifacts from docs/source/_build/ Co-Authored-By: Claude Sonnet 4.6 --- .gitignore | 8 +- .readthedocs.yaml | 9 +- docs/Makefile | 20 - docs/api.md | 107 + docs/examples.md | 1 + docs/index.md | 10 + docs/installation.md | 16 + docs/make.bat | 35 - docs/requirements.txt | 7 +- docs/source/_build/html/.buildinfo | 4 - docs/source/_build/html/.doctrees/api.doctree | Bin 1203051 -> 0 bytes .../_build/html/.doctrees/environment.pickle | Bin 528294 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docs/source/examples.rst delete mode 100644 docs/source/index.rst delete mode 100644 docs/source/installation.rst delete mode 100644 docs/source/usage.rst create mode 100644 docs/usage.md create mode 100644 mkdocs.yml diff --git a/.gitignore b/.gitignore index 1a25dbe..b8b7a4d 100644 --- a/.gitignore +++ b/.gitignore @@ -89,8 +89,8 @@ instance/ # Scrapy stuff: .scrapy -# Sphinx documentation -docs/_build/ +# MkDocs build output +site/ # PyBuilder .pybuilder/ @@ -198,6 +198,10 @@ cython_debug/ # Cursor rules directory .cursor/rules/ +### Claude Code ### +.claude/ +CLAUDE.md + ### Python Patch ### # Poetry local configuration file - https://python-poetry.org/docs/configuration/#local-configuration poetry.toml diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 1b097d5..84fa6c4 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -11,10 +11,5 @@ python: - method: pip path: . -sphinx: - configuration: docs/source/conf.py - #fail_on_warning: true - -formats: - - pdf - - epub +mkdocs: + configuration: mkdocs.yml diff --git a/docs/Makefile b/docs/Makefile deleted file mode 100644 index d0c3cbf..0000000 --- a/docs/Makefile +++ /dev/null @@ -1,20 +0,0 @@ -# Minimal makefile for Sphinx documentation -# - -# You can set these variables from the command line, and also -# from the environment for the first two. -SPHINXOPTS ?= -SPHINXBUILD ?= sphinx-build -SOURCEDIR = source -BUILDDIR = build - -# Put it first so that "make" without argument is like "make help". -help: - @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) - -.PHONY: help Makefile - -# Catch-all target: route all unknown targets to Sphinx using the new -# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). -%: Makefile - @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/docs/api.md b/docs/api.md new file mode 100644 index 0000000..6ee77cd --- /dev/null +++ b/docs/api.md @@ -0,0 +1,107 @@ +# API Reference + +## Core Modules + +::: optimhc.core + options: + members: true + +### Logging + +::: optimhc.core.logging_helper + options: + members: true + +## CLI Interface + +::: optimhc.cli + options: + members: true + +## PSM Container + +::: optimhc.psm_container + options: + members: true + +## Utilities + +::: optimhc.utils + options: + members: true + +## Parser Modules + +::: optimhc.parser + options: + members: true + +### Parser Submodules + +::: optimhc.parser.pin + options: + members: true + +::: optimhc.parser.pepxml + options: + members: true + +::: optimhc.parser.mzml + options: + members: true + +## Feature Generator + +::: optimhc.feature_generator + options: + members: true + +### Feature Generator Submodules + +::: optimhc.feature_generator.base_feature_generator + options: + members: true + +::: optimhc.feature_generator.basic + options: + members: true + +::: optimhc.feature_generator.DeepLC + options: + members: true + +::: optimhc.feature_generator.mhcflurry + options: + members: true + +::: optimhc.feature_generator.netMHCpan + options: + members: true + +::: optimhc.feature_generator.netMHCIIpan + options: + members: true + +::: optimhc.feature_generator.overlapping_peptide + options: + members: true + +::: optimhc.feature_generator.PWM + options: + members: true + +::: optimhc.feature_generator.spectral_similarity + options: + members: true + +## Rescore Modules + +::: optimhc.rescore + options: + members: true + +## Visualization + +::: optimhc.visualization + options: + members: true diff --git a/docs/examples.md b/docs/examples.md new file mode 100644 index 0000000..df635b4 --- /dev/null +++ b/docs/examples.md @@ -0,0 +1 @@ +# Examples diff --git a/docs/index.md b/docs/index.md new file mode 100644 index 0000000..96feca6 --- /dev/null +++ b/docs/index.md @@ -0,0 +1,10 @@ +# Welcome to OptiMHC + +**OptiMHC** is an optimum rescoring pipeline for immunopeptidomics data that improves peptide identification performance by integrating multiple features and machine learning-based rescoring. + +## Getting Started + +- [Installation](installation.md) -- set up optiMHC on your system +- [Usage](usage.md) -- learn how to run the pipeline +- [API Reference](api.md) -- detailed module and class documentation +- [Examples](examples.md) -- example notebooks and configurations diff --git a/docs/installation.md b/docs/installation.md new file mode 100644 index 0000000..5fe9860 --- /dev/null +++ b/docs/installation.md @@ -0,0 +1,16 @@ +# Installation + +## Requirements + +- Python 3.11 or higher +- pip or conda + +## Development Installation + +To install the development version: + +```bash +git clone https://github.com/5h4ng/OptiMHC.git +cd OptiMHC +pip install -e . +``` diff --git a/docs/make.bat b/docs/make.bat deleted file mode 100644 index 747ffb7..0000000 --- a/docs/make.bat +++ /dev/null @@ -1,35 +0,0 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.https://www.sphinx-doc.org/ - exit /b 1 -) - -if "%1" == "" goto help - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% - -:end -popd diff --git a/docs/requirements.txt b/docs/requirements.txt index 5d8368e..9314de1 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,5 +1,2 @@ -sphinx -sphinx_rtd_theme -sphinx-autodoc-typehints -sphinxcontrib-napoleon -nbsphinx \ No newline at end of file +mkdocs-material +mkdocstrings[python] diff --git a/docs/source/_build/html/.buildinfo b/docs/source/_build/html/.buildinfo deleted file mode 100644 index 03b0beb..0000000 --- a/docs/source/_build/html/.buildinfo +++ /dev/null @@ -1,4 +0,0 @@ -# Sphinx build info version 1 -# This file hashes the configuration used when building these files. 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+++ /dev/null @@ -1,276 +0,0 @@ - - - - - - - - optimhc.cli — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.cli

-import os
-import sys
-import logging
-import click
-import yaml
-import json
-from optimhc.core import Pipeline
-from optimhc.core.config import Config
-
-logging.basicConfig(
-    level=logging.INFO,
-    format="%(asctime)s %(levelname)s %(name)s: %(message)s",
-    handlers=[logging.StreamHandler()]
-)
-
-logger = logging.getLogger(__name__)
-
-@click.group()
-def cli():
-    """
-    optiMHC - A high-performance rescoring pipeline for immunopeptidomics data.
-    """
-    pass
-
-
-[docs] -def parse_cli_config(**kwargs): - # Remove None values and build a config dict - return {k: v for k, v in kwargs.items() if v is not None and v != ()}
- - -@cli.command() -@click.option( - "--config", - type=click.Path(exists=True), - help="Path to YAML configuration file", -) -@click.option( - "--inputType", - type=click.Choice(["pepxml", "pin"]), - help="Type of input file", -) -@click.option( - "--inputFile", - type=click.Path(exists=True), - multiple=True, - help="Path(s) to input PSM file(s). Can be specified multiple times for multiple files.", -) -@click.option( - "--decoyPrefix", - type=str, - help="Prefix used to identify decoy sequences", -) -@click.option( - "--outputDir", - type=click.Path(), - help="Output directory", -) -@click.option( - "--visualization/--no-visualization", - is_flag=True, - default=None, - help="Enable/disable visualization", -) -@click.option( - "--numProcesses", - type=int, - help="Number of parallel processes", -) -@click.option( - "--allele", - type=str, - multiple=True, - help="Allele(s) for which predictions will be computed", -) -@click.option( - "--featureGenerator", - type=str, - multiple=True, - help="Feature generator configuration in JSON format", -) -@click.option( - "--logLevel", - type=click.Choice(["DEBUG", "INFO", "WARNING", "ERROR"]), - help="Logging level", -) -@click.option( - "--testFDR", - type=float, - help="FDR threshold for testing", -) -@click.option( - "--model", - type=click.Choice(["Percolator", "XGBoost", "RandomForest"]), - help="Model to use for rescoring", -) -def pipeline( - config, - inputtype, - inputfile, - decoyprefix, - outputdir, - visualization, - numprocesses, - allele, - featuregenerator, - loglevel, - testfdr, - model, -): - """Run the optiMHC pipeline with the specified configuration.""" - # Load configuration - if config: - pipeline_config = Config(config) - else: - pipeline_config = Config() - - # Override with command-line parameters - if inputtype: - pipeline_config["inputType"] = inputtype - if inputfile: - pipeline_config["inputFile"] = list(inputfile) - if decoyprefix: - pipeline_config["decoyPrefix"] = decoyprefix - if outputdir: - pipeline_config["outputDir"] = outputdir - if visualization is not None: - pipeline_config["visualization"] = visualization - if numprocesses: - pipeline_config["numProcess"] = numprocesses - if allele: - pipeline_config["allele"] = list(allele) - if loglevel: - pipeline_config["logLevel"] = loglevel - if featuregenerator: - feature_generators = [] - for fg in featuregenerator: - try: - fg_config = json.loads(fg) - feature_generators.append(fg_config) - except json.JSONDecodeError as e: - raise click.BadParameter(f"Invalid JSON format for feature generator: {e}") - pipeline_config["featureGenerator"] = feature_generators - if testfdr: - pipeline_config["rescore"]["testFDR"] = testfdr - if model: - pipeline_config["rescore"]["model"] = model - - # Run pipeline - pipeline_config.validate() - pipeline = Pipeline(pipeline_config) - pipeline.run() - -@cli.command() -@click.option( - "--config", - type=click.Path(exists=True), - required=True, - help="Path to YAML configuration file", -) -def experiment(config): - """Run multiple experiments with different feature combinations.""" - # Load configuration - pipeline_config = Config(config) - - # Run experiments - pipeline = Pipeline(pipeline_config) - pipeline.run_experiments() - -if __name__ == "__main__": - cli() -
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/core/logging_helper.html b/docs/source/_build/html/_modules/optimhc/core/logging_helper.html deleted file mode 100644 index f980cd6..0000000 --- a/docs/source/_build/html/_modules/optimhc/core/logging_helper.html +++ /dev/null @@ -1,224 +0,0 @@ - - - - - - - - optimhc.core.logging_helper — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.core.logging_helper

-import logging
-
-
-[docs] -def setup_loggers(log_file=None, log_level="INFO"): - """ - Create or update all loggers so that each logger has a StreamHandler and optionally a FileHandler. - This ensures all log messages are displayed in the console and optionally saved to a file. - - Parameters - ---------- - log_file : str, optional - Path to the log file. If None, no file logging is set up. - log_level : str, optional - Logging level (DEBUG, INFO, WARNING, ERROR). Default is "INFO". - """ - # Disable mhctools logging, avoid the warning message when multiprocessing - for logger_name in ["mhctools", "mhctools.base_commandline_predictor", - "mhctools.netmhc", "mhctools.netmhciipan"]: - logger = logging.getLogger(logger_name) - logger.disabled = True - logger.propagate = False - logger.setLevel(logging.CRITICAL) - - loggers = [logging.getLogger(name) for name in logging.root.manager.loggerDict] - level = getattr(logging, log_level.upper(), logging.INFO) - - #debug_logging() - - for lg in loggers: - if lg.name.startswith("mhctools"): - continue - - lg.disabled = False - has_stream_handler = any( - isinstance(handler, logging.StreamHandler) for handler in lg.handlers - ) - if not has_stream_handler: - console_handler = logging.StreamHandler() - console_handler.setLevel(level) - formatter = logging.Formatter( - "%(asctime)s - %(name)s - %(levelname)s - %(message)s" - ) - console_handler.setFormatter(formatter) - lg.addHandler(console_handler) - - if log_file: - has_file_handler = any( - isinstance(handler, logging.FileHandler) for handler in lg.handlers - ) - if not has_file_handler: - file_handler = logging.FileHandler(log_file, mode="a") - file_handler.setLevel(level) - formatter = logging.Formatter( - "%(asctime)s - %(name)s - %(levelname)s - %(message)s" - ) - file_handler.setFormatter(formatter) - lg.addHandler(file_handler) - - lg.propagate = False - lg.setLevel(level) - - if lg.name.startswith("optimhc"): - lg.disabled = False - - root_logger = logging.getLogger() - root_logger.disabled = False - root_logger.setLevel(level)
- - - -
-[docs] -def debug_logging(): - """ - Print debugging information for all loggers that start with 'optimhc' and - the root logger. This helps verify that logger configurations are set properly. - """ - print("\n=== Debugging Loggers ===\n") - loggers = [ - logging.getLogger(name) for name in logging.root.manager.loggerDict.keys() - ] - for lg in loggers: - if lg.name.startswith("optimhc"): - print(f"Logger Name: {lg.name}") - print( - f" - Effective Level: {logging.getLevelName(lg.getEffectiveLevel())}" - ) - print( - f" - Explicit Level: {logging.getLevelName(lg.level)} (default: NOTSET)" - ) - print(f" - Propagate: {lg.propagate}") - print(f" - Disabled: {lg.disabled}") - - if lg.handlers: - for handler in lg.handlers: - print(f" Handler: {type(handler).__name__}") - print(f" - Level: {logging.getLevelName(handler.level)}") - print(f" - Formatter: {handler.formatter}") - if isinstance(handler, logging.FileHandler): - print(f" - Log File: {handler.baseFilename}") - print(f" - Stream: {getattr(handler, 'stream', None)}") - else: - print(f" No handlers attached to the logger.") - print("") - - root_logger = logging.getLogger() - print(f"Root Logger:") - print(f" - Level: {logging.getLevelName(root_logger.level)}") - print(f" - Handlers: {len(root_logger.handlers)}") - for handler in root_logger.handlers: - print(f" Handler: {type(handler).__name__}") - print(f" - Level: {logging.getLevelName(handler.level)}") - print(f" - Formatter: {handler.formatter}") - if isinstance(handler, logging.FileHandler): - print(f" - Log File: {handler.baseFilename}") - print(f" - Stream: {getattr(handler, 'stream', None)}") - print("\n=== End of Logger Debugging ===\n")
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/core/pipeline.html b/docs/source/_build/html/_modules/optimhc/core/pipeline.html deleted file mode 100644 index f69a5cc..0000000 --- a/docs/source/_build/html/_modules/optimhc/core/pipeline.html +++ /dev/null @@ -1,545 +0,0 @@ - - - - - - - - optimhc.core.pipeline — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.core.pipeline

-"""
-pipeline.py
-
-Implements the main optiMHC pipeline for immunopeptidomics rescoring, including input parsing,
-feature generation, rescoring, result saving, and visualization. Supports both single-run and
-experiment modes.
-"""
-import os
-import logging
-import gc
-import pandas as pd
-from multiprocessing import Process
-from mokapot.model import PercolatorModel
-
-from optimhc.parser import read_pin, read_pepxml
-from optimhc.rescore import mokapot
-from optimhc.rescore.model import XGBoostPercolatorModel, RandomForestPercolatorModel
-from optimhc.visualization import (
-    plot_feature_importance,
-    visualize_target_decoy_features,
-    visualize_feature_correlation,
-    plot_qvalues,
-)
-from optimhc.core.config import load_config, Config
-from optimhc.core.logging_helper import setup_loggers
-from optimhc.core.feature_generation import generate_features
-
-logger = logging.getLogger(__name__)
-
-
-[docs] -class Pipeline: - """ - Main pipeline class for optiMHC, encapsulating the full data processing workflow. - - This class orchestrates input parsing, feature generation, rescoring, result saving, and visualization. - It supports both single-run and experiment modes (multiple feature/model combinations). - - Parameters - ---------- - config : str, dict, or Config - Path to YAML config, dict, or Config object. - - Examples - -------- - >>> from optimhc.core import Pipeline - >>> pipeline = Pipeline(config) - >>> pipeline.run() - """ -
-[docs] - def __init__(self, config): - """ - Initialize the pipeline with a configuration file, dict, or Config object. - - Parameters - ---------- - config : str, dict, or Config - Path to YAML config, dict, or Config object. - """ - logger.debug(f"config: {config}") - if isinstance(config, Config): - self.config = config - else: - self.config = Config(config) - self.config.validate() - self.experiment = self.config.get("experimentName", "optimhc_experiment") - self.output_dir = os.path.join(self.config["outputDir"], self.experiment) - os.makedirs(self.output_dir, exist_ok=True) - setup_loggers(os.path.join(self.output_dir, "log"), self.config.get("logLevel", "INFO")) - - self.visualization_enabled = self.config.get("visualization", True) - self.save_models = self.config.get("saveModels", True) - self.test_fdr = self.config.get("rescore", {}).get("testFDR", 0.01) - self.model_type = self.config.get("rescore", {}).get("model", "Percolator") - self.n_jobs = self.config.get("rescore", {}).get("numJobs", 1)
- - -
-[docs] - def read_input(self): - """ - Read input PSMs based on configuration. - - Returns - ------- - PsmContainer - Object containing loaded PSMs. - - Raises - ------ - ValueError - If input type is unsupported. - Exception - If file reading fails. - """ - input_type = self.config["inputType"] - input_files = self.config["inputFile"] - if not isinstance(input_files, list): - input_files = [input_files] - - try: - if input_type == "pepxml": - psms = read_pepxml(input_files, decoy_prefix=self.config["decoyPrefix"]) - elif input_type == "pin": - psms = read_pin(input_files) - else: - raise ValueError(f"Unsupported input type: {input_type}") - return psms - except Exception as e: - logger.error(f"Failed to read input files: {e}") - raise
- - -
-[docs] - def _generate_features(self, psms): - """ - Generate features for PSMs using the configured feature generators. - - Parameters - ---------- - psms : PsmContainer - PSM container object. - - Returns - ------- - PsmContainer - PSM container with generated features. - """ - generate_features(psms, self.config) - return psms
- - -
-[docs] - def rescore(self, psms, model_type=None, n_jobs=None, test_fdr=None, rescoring_features=None): - """ - Perform rescoring on the PSMs using the specified or configured model. - - Parameters - ---------- - psms : PsmContainer - PSM container object. - model_type : str, optional - Model type ('XGBoost', 'RandomForest', 'Percolator'). - n_jobs : int, optional - Number of parallel jobs. - test_fdr : float, optional - FDR threshold. - rescoring_features : list, optional - List of features to use for rescoring. - - Returns - ------- - results : mokapot.Results - Rescoring results. - models : list - Trained models. - - Notes - ----- - Rescoring logic is adapted from mokapot (https://mokapot.readthedocs.io/) - """ - test_fdr = test_fdr if test_fdr is not None else self.test_fdr - model_type = model_type if model_type is not None else self.model_type - n_jobs = n_jobs if n_jobs is not None else self.n_jobs - - if model_type == "XGBoost": - model = XGBoostPercolatorModel(n_jobs=n_jobs) - elif model_type == "RandomForest": - model = RandomForestPercolatorModel(n_jobs=n_jobs) - elif model_type == "Percolator": - model = PercolatorModel(n_jobs=n_jobs) - else: - model = PercolatorModel(n_jobs=n_jobs) - - kwargs = {} - if rescoring_features is not None: - kwargs["rescoring_features"] = rescoring_features - - results, models = mokapot.rescore( - psms, model=model, test_fdr=test_fdr, **kwargs - ) - return results, models
- - -
-[docs] - def save_results(self, psms, results, models, output_dir=None, file_root="optimhc"): - """ - Save rescoring results, PSM data, and trained models to disk. - - Parameters - ---------- - psms : PsmContainer - PSM container object. - results : mokapot.Results - Rescoring results. - models : list - Trained models. - output_dir : str, optional - Output directory. - file_root : str, optional - Root name for output files. - """ - output_dir = output_dir if output_dir is not None else self.output_dir - - results.to_txt(dest_dir=output_dir, file_root=file_root, decoys=True) - psms.write_pin(os.path.join(output_dir, f"{file_root}.pin")) - - if self.save_models: - model_dir = os.path.join(output_dir, "models") - os.makedirs(model_dir, exist_ok=True) - logger.info(f"Saving models to {model_dir}") - for i, model in enumerate(models): - model.save(os.path.join(model_dir, f"{file_root}.model{i}"))
- - -
-[docs] - def visualize_results(self, psms, results, models, output_dir=None, sources=None): - """ - Generate and save visualizations for the analysis results. - - Parameters - ---------- - psms : PsmContainer - PSM container object. - results : mokapot.Results - Rescoring results. - models : list - Trained models. - output_dir : str, optional - Output directory. - sources : list, optional - Feature sources to include in visualizations. - """ - if not self.visualization_enabled: - logger.info("Visualization is disabled. Skipping...") - return - - output_dir = output_dir if output_dir is not None else self.output_dir - fig_dir = os.path.join(output_dir, "figures") - os.makedirs(fig_dir, exist_ok=True) - - plot_qvalues( - results, - save_path=os.path.join(fig_dir, "qvalues.png"), - threshold=0.05, - ) - - if sources: - rescoring_features = { - k: v for k, v in psms.rescoring_features.items() if k in sources - } - else: - rescoring_features = psms.rescoring_features - - plot_feature_importance( - models, - rescoring_features, - save_path=os.path.join(fig_dir, "feature_importance.png"), - ) - visualize_feature_correlation( - psms, - save_path=os.path.join(fig_dir, "feature_correlation.png"), - ) - visualize_target_decoy_features( - psms, - num_cols=4, - save_path=os.path.join(fig_dir, "target_decoy_histogram.png"), - )
- - -
-[docs] - def _run_single_experiment(self, psms, exp_config, exp_name, exp_dir): - """ - Run a single experiment with the specified configuration. - - Parameters - ---------- - psms : PsmContainer - PSM container object. - exp_config : dict - Experiment-specific configuration. - exp_name : str - Name of the experiment. - exp_dir : str - Output directory for the experiment. - - Returns - ------- - bool - True if experiment succeeded, False otherwise. - """ - try: - os.makedirs(exp_dir, exist_ok=True) - - source = exp_config.get("source", None) - model_type = exp_config.get("model", self.model_type) - n_jobs = exp_config.get("numJobs", self.n_jobs) - - logger.info(f"Running experiment '{exp_name}' with sources: {source}") - - # Generate list of features based on the provided sources - features = [] - if source: - for s in source: - features.extend(psms.rescoring_features.get(s, [])) - logger.info(f"Features used in experiment '{exp_name}': {features}") - - results, models = self.rescore( - psms, - model_type=model_type, - n_jobs=n_jobs, - test_fdr=self.test_fdr, - rescoring_features=features, - ) - - self.save_results( - psms, results, models, output_dir=exp_dir, file_root=exp_name - ) - - fig_dir = os.path.join(exp_dir, "figures") - - plot_qvalues( - results, - save_path=os.path.join(fig_dir, "qvalues.png"), - threshold=0.05, - ) - - plot_feature_importance( - models, - rescoring_features={ - k: v for k, v in psms.rescoring_features.items() if k in source - }, - save_path=os.path.join(fig_dir, "feature_importance.png"), - ) - - return True - - except Exception as e: - logger.error(f"Experiment '{exp_name}' failed: {e}") - return False - - finally: - # Explicit resource release to free up memory after each experiment - try: - del results - del models - except Exception: - pass - gc.collect()
- - -
-[docs] - def run(self): - """ - Run the complete optiMHC pipeline (single run mode). - - This method executes the full workflow: input parsing, feature generation, rescoring, saving, and visualization. - - Returns - ------- - psms : PsmContainer - PSM container object. - results : mokapot.Results - Rescoring results. - models : list - Trained models. - """ - logger.info("Starting analysis pipeline") - - psms = self.read_input() - psms = self._generate_features(psms) - results, models = self.rescore(psms) - self.save_results(psms, results, models) - self.visualize_results(psms, results, models) - - logger.info(f"Analysis pipeline completed, results saved to {self.output_dir}") - return psms, results, models
- - -
-[docs] - def run_experiments(self): - """ - Run experiments with different feature/model combinations using multiprocessing. - - Each experiment is executed in its own process for complete resource isolation. - The experiment configurations must be provided in the config under the 'experiments' key. - - Returns - ------- - None - """ - logger.info("Starting experiment mode with multiple feature combinations") - - psms = self.read_input() - psms = self._generate_features(psms) - - # Save the generated pin file for reference - pin_path = os.path.join(self.output_dir, f"optimhc.{self.experiment}.pin") - psms.write_pin(pin_path) - fig_summary_dir = os.path.join(self.output_dir, "figures") - os.makedirs(fig_summary_dir, exist_ok=True) - visualize_feature_correlation( - psms, - save_path=os.path.join(fig_summary_dir, "feature_correlation.png"), - ) - # visualize_target_decoy_features( - # psms, - # num_cols=4, - # save_path=os.path.join(fig_summary_dir, 'target_decoy_histogram.png'), - # ) - - experiment_configs = self.config.get("experiments", []) - processes = [] - for i, exp_config in enumerate(experiment_configs): - exp_name = exp_config.get("name", f"Experiment_{i + 1}") - exp_dir = os.path.join(self.output_dir, exp_name) - - logger.info(f"Starting experiment '{exp_name}' in a separate process") - p = Process( - target=self._run_single_experiment, - args=(psms, exp_config, exp_name, exp_dir), - ) - p.start() - processes.append(p) - - # Wait for all experiment processes to finish - for p in processes: - p.join() - - logger.info("All experiments completed")
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Source code for optimhc.feature_generator.DeepLC

-# feature_generator/DeepLC.py
-# TODO: Use koina for prediction
-
-import logging
-from deeplc import DeepLC
-from optimhc.psm_container import PsmContainer
-from typing import List, Union, Optional, Dict
-from optimhc import utils
-import pandas as pd
-import numpy as np
-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-
-logger = logging.getLogger(__name__)
-logging.getLogger("deeplc.feat_extractor").setLevel(logging.CRITICAL)
-logging.getLogger("deeplc.feat_extractor").disabled = True
-
-
-
-[docs] -class DeepLCFeatureGenerator(BaseFeatureGenerator): - """ - Generate DeepLC-based features for rescoring. - - This generator uses DeepLC to predict retention times and calculates various - features based on the differences between predicted and observed retention times. - - Parameters - ---------- - psms : PsmContainer - PSMs to generate features for. - calibration_criteria_column : str - Column name in the PSMs DataFrame to use for DeepLC calibration. - lower_score_is_better : bool, optional - Whether a lower PSM score denotes a better matching PSM. Default is False. - calibration_set_size : int or float, optional - Amount of best PSMs to use for DeepLC calibration. If this value is lower - than the number of available PSMs, all PSMs will be used. Default is 0.15. - processes : int, optional - Number of processes to use in DeepLC. Default is 1. - model_path : str, optional - Path to the DeepLC model. If None, the default model will be used. - remove_pre_nxt_aa : bool, optional - Whether to remove the first and last amino acids from the peptide sequence. - Default is True. - mod_dict : dict, optional - Dictionary of modifications to be used for DeepLC. If None, no modifications - will be used. - - Notes - ----- - DeepLC retraining is on by default. Add ``deeplc_retrain: False`` as a keyword - argument to disable retraining. - - The generated features include: - - observed_retention_time: Original retention time from the data - - predicted_retention_time: DeepLC predicted retention time - - retention_time_diff: Difference between predicted and observed times - - abs_retention_time_diff: Absolute difference between predicted and observed times - - retention_time_ratio: Ratio of min(pred,obs) to max(pred,obs) - """ - -
-[docs] - def __init__( - self, - psms: PsmContainer, - calibration_criteria_column: str, - lower_score_is_better: bool = False, - calibration_set_size: Union[int, float, None] = None, - processes: int = 1, - model_path: Optional[str] = None, - remove_pre_nxt_aa: bool = True, - mod_dict: Optional[Dict[str, str]] = None, - *args, - **kwargs, - ): - """ - Generate DeepLC-based features for rescoring. - - DeepLC retraining is on by default. Add ``deeplc_retrain: False`` as a keyword argument to - disable retraining. - - Parameters: - psms: PsmContainer - PSMs to generate features for. - calibration_criteria_column: str - Column name in the PSMs DataFrame to use for DeepLC calibration. - lower_score_is_better - Whether a lower PSM score denotes a better matching PSM. Default: False - calibration_set_size: int or float - Amount of best PSMs to use for DeepLC calibration. If this value is lower - than the number of available PSMs, all PSMs will be used. (default: 0.15) - processes: {int, None} - Number of processes to use in DeepLC. Defaults to 1. - model_path: str - Path to the DeepLC model. If None, the default model will be used. - remove_pre_nxt_aa: bool - Whether to remove the first and last amino acids from the peptide sequence. - Default: True - mod_dict: dict - Dictionary of modifications to be used for DeepLC. If None, no modifications will be used. - *args: list - Additional positional arguments are passed to DeepLC. - kwargs: dict - Additional keyword arguments are passed to DeepLC. - """ - self.psms = psms - self.lower_score_is_better = lower_score_is_better - self.calibration_criteria_column = calibration_criteria_column - self.calibration_set_size = calibration_set_size - self.processes = processes - self.model_path = model_path - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.mod_dict = mod_dict - self.deeplc_df = self._get_deeplc_df() - self.DeepLC = DeepLC - self._raw_predictions = None - if model_path is not None: - self.deeplc_predictor = self.DeepLC( - n_jobs=self.processes, - path_model=model_path, - ) - else: - self.deeplc_predictor = self.DeepLC(n_jobs=self.processes) - logger.info( - f"Initialized DeepLCFeatureGenerator with {len(self.psms)} PSMs." - f" Calibration criteria: {self.calibration_criteria_column}." - f" Lower score is better: {self.lower_score_is_better}." - f" Calibration set size: {self.calibration_set_size}." - f" Processes: {self.processes}." - f" Model path: {self.model_path}." - )
- - - @property - def feature_columns(self) -> List[str]: - """ - Return the list of generated feature column names. - - Returns - ------- - List[str] - List of feature column names: - - observed_retention_time - - predicted_retention_time - - retention_time_diff - - abs_retention_time_diff - - retention_time_ratio - """ - return [ - "observed_retention_time", - "predicted_retention_time", - "retention_time_diff", - "abs_retention_time_diff", - "retention_time_ratio", - ] - - @property - def id_column(self) -> List[str]: - """ - Return the list of input columns required for the feature generator. - - Returns - ------- - List[str] - List of input columns required for feature generation. - Currently returns an empty list as the required columns are - handled internally by the PsmContainer. - """ - return [""] - -
-[docs] - def _get_deeplc_df(self): - """ - Extract the format required by DeepLC, while retaining necessary original information. - - Returns - ------- - pd.DataFrame - DataFrame with the required DeepLC format and original information: - - original_seq: Original peptide sequence - - label: Target/decoy label - - seq: Cleaned peptide sequence - - modifications: Unimod format modifications - - tr: Retention time - - score: Calibration criteria score - - Raises - ------ - ValueError - If retention time column is not found in the PSMs DataFrame. - - Notes - ----- - This method prepares the data in the format required by DeepLC, - including cleaning peptide sequences and converting modifications - to Unimod format. - """ - df_deeplc = pd.DataFrame() - df_psm = self.psms.psms - df_deeplc["original_seq"] = df_psm[self.psms.peptide_column] - df_deeplc["label"] = df_psm[self.psms.label_column] - - if self.remove_pre_nxt_aa: - df_deeplc["seq"] = df_deeplc["original_seq"].apply( - utils.remove_pre_and_nxt_aa - ) - else: - df_deeplc["seq"] = df_deeplc["original_seq"] - - # Apply extract_unimod_from_peptidoform once and store both results. - if self.mod_dict is None: - logger.warning("No mod_dict provided. Removing modifications.") - df_deeplc["seq"] = df_deeplc["seq"].apply( - lambda x: utils.remove_modifications(x) - ) - df_deeplc["modifications"] = "" - else: - extracted_results = df_deeplc["seq"].apply( - lambda x: utils.extract_unimod_from_peptidoform( - x, mod_dict=self.mod_dict - ) - ) - df_deeplc["seq"] = extracted_results.apply(lambda x: x[0]) - df_deeplc["modifications"] = extracted_results.apply(lambda x: x[1]) - - if self.psms.retention_time_column is None: - raise ValueError("DeepLC requires retention time values.") - - df_deeplc["tr"] = df_psm[self.psms.retention_time_column] - df_deeplc["score"] = df_psm[self.calibration_criteria_column] - - logger.debug("DeepLC input DataFrame:") - logger.debug(df_deeplc) - - return df_deeplc
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generate DeepLC features for the provided PSMs. - - Returns - ------- - pd.DataFrame - DataFrame containing the PSMs with added DeepLC features: - - original_seq: Original peptide sequence - - observed_retention_time: Original retention time - - predicted_retention_time: DeepLC predicted retention time - - retention_time_diff: Difference between predicted and observed times - - abs_retention_time_diff: Absolute difference between predicted and observed times - - retention_time_ratio: Ratio of min(pred,obs) to max(pred,obs) - - Notes - ----- - This method: - 1. Prepares data in DeepLC format - 2. Calibrates DeepLC if calibration set is specified - 3. Predicts retention times - 4. Calculates various retention time-based features - 5. Handles missing values by imputing with median values - """ - logger.info("Generating DeepLC features.") - - # Extract DeepLC input DataFrame - self.deeplc_df = self._get_deeplc_df() - - # Calibrate DeepLC predictor - if self.calibration_set_size: - calibration_df = self._get_calibration_psms(self.deeplc_df) - logger.debug(f"Calibrating DeepLC with {len(calibration_df)} PSMs.") - self.deeplc_predictor.calibrate_preds( - seq_df=calibration_df[["seq", "tr", "modifications"]] - ) - - # Predict retention times - logger.info("Predicting retention times using DeepLC.") - predictions = self.deeplc_predictor.make_preds( - seq_df=self.deeplc_df[["seq", "tr", "modifications"]] - ) - - self._raw_predictions = pd.DataFrame( - { - "peptide": self.deeplc_df["seq"], - "predicted_rt": predictions, - "observed_rt": self.deeplc_df["tr"], - "modifications": self.deeplc_df["modifications"], - } - ) - - # Calculate retention time differences - rt_diffs = predictions - self.deeplc_df["tr"] - self.deeplc_df["predicted_retention_time"] = predictions - self.deeplc_df["retention_time_diff"] = rt_diffs - - result_df = pd.DataFrame() - result_df["original_seq"] = self.deeplc_df["original_seq"] - result_df["observed_retention_time"] = self.deeplc_df["tr"] - result_df["predicted_retention_time"] = self.deeplc_df[ - "predicted_retention_time" - ] - result_df["retention_time_diff"] = self.deeplc_df["retention_time_diff"] - result_df["abs_retention_time_diff"] = self.deeplc_df[ - "retention_time_diff" - ].abs() - - # Adopt from 'DeepRescore2': RTR = min(pred, obs) / max(pred, obs) - result_df["retention_time_ratio"] = np.minimum( - result_df["predicted_retention_time"], result_df["observed_retention_time"] - ) / np.maximum( - result_df["predicted_retention_time"], result_df["observed_retention_time"] - ) - - for col in self.feature_columns: - nan_rows = result_df[result_df[col].isna()] - if not nan_rows.empty: - logger.warning( - f"Column {col} contains NaN values. Rows with NaN values:\n{nan_rows}" - ) - median_value = result_df[col].median() - result_df[col].fillna(median_value, inplace=True) - result_df[col] = result_df[col].astype(float) - - return result_df
- - -
-[docs] - def _get_calibration_psms(self, deeplc_df: pd.DataFrame) -> pd.DataFrame: - """ - Get the best scoring PSMs for calibration based on the calibration criteria. - - Parameters - ---------- - deeplc_df : pd.DataFrame - DataFrame containing DeepLC input data. - - Returns - ------- - pd.DataFrame - DataFrame of PSMs selected for calibration, containing only target PSMs. - - Raises - ------ - ValueError - If calibration_set_size is a float not between 0 and 1. - TypeError - If calibration_set_size is neither int nor float. - - Notes - ----- - This method: - 1. Sorts PSMs based on calibration criteria - 2. Selects top N PSMs based on calibration_set_size - 3. Filters to keep only target PSMs - """ - logger.debug("Selecting PSMs for calibration.") - - # Sort PSMs based on calibration criteria - sorted_psms = deeplc_df.sort_values( - by="score", ascending=self.lower_score_is_better - ) - - # Select calibration set - if isinstance(self.calibration_set_size, float): - if not 0 < self.calibration_set_size <= 1: - logger.error("calibration_set_size as float must be between 0 and 1.") - raise ValueError( - "If `calibration_set_size` is a float, it must be between 0 and 1." - ) - n_cal = int(len(sorted_psms) * self.calibration_set_size) - elif isinstance(self.calibration_set_size, int): - n_cal = self.calibration_set_size - if n_cal > len(sorted_psms): - logger.warning( - f"Requested calibration_set_size ({n_cal}) exceeds number of PSMs ({len(sorted_psms)}). Using all PSMs for calibration." - ) - n_cal = len(sorted_psms) - else: - logger.error("calibration_set_size must be either int or float.") - raise TypeError( - "Expected int or float for `calibration_set_size`. " - f"Got {type(self.calibration_set_size)} instead." - ) - - calibration_psms = sorted_psms.head(n_cal) - logger.debug(f"Selected {n_cal} PSMs for calibration.") - calibration_psms = calibration_psms[calibration_psms["label"] == True] - logger.debug(f"Selected {len(calibration_psms)} target PSMs for calibration.") - return calibration_psms
- - -
-[docs] - def get_full_data(self) -> pd.DataFrame: - """ - Get the full DeepLC DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the DeepLC input data with all columns: - - original_seq: Original peptide sequence - - label: Target/decoy label - - seq: Cleaned peptide sequence - - modifications: Unimod format modifications - - tr: Retention time - - score: Calibration criteria score - - predicted_retention_time: DeepLC predicted retention time - - retention_time_diff: Difference between predicted and observed times - """ - return self.deeplc_df
- - - @property - def raw_predictions(self) -> pd.DataFrame: - """ - Get the raw predictions DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the raw predictions: - - peptide: Cleaned peptide sequence - - predicted_rt: DeepLC predicted retention time - - observed_rt: Original retention time - - modifications: Unimod format modifications - - Notes - ----- - If predictions haven't been generated yet, this will trigger - feature generation automatically. - """ - if self._raw_predictions is None: - self.generate_features() - return self._raw_predictions - -
-[docs] - def get_raw_predictions(self) -> pd.DataFrame: - """ - Get the raw predictions DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the raw predictions: - - peptide: Cleaned peptide sequence - - predicted_rt: DeepLC predicted retention time - - observed_rt: Original retention time - - modifications: Unimod format modifications - - Notes - ----- - This is a convenience method that returns the same data as the - raw_predictions property. - """ - return self.raw_predictions
- - -
-[docs] - def save_raw_predictions(self, file_path: str, **kwargs) -> None: - """ - Save the raw prediction results to a file. - - Parameters - ---------- - file_path : str - Path to save the file. - **kwargs : dict - Additional parameters passed to pandas.DataFrame.to_csv. - If 'index' is not specified, it defaults to False. - - Notes - ----- - This method saves the raw predictions DataFrame to a CSV file. - The DataFrame includes: - - peptide: Cleaned peptide sequence - - predicted_rt: DeepLC predicted retention time - - observed_rt: Original retention time - - modifications: Unimod format modifications - """ - if "index" not in kwargs: - kwargs["index"] = False - if self.raw_predictions is not None: - self.raw_predictions.to_csv(file_path, **kwargs) - logger.info(f"Raw predictions saved to {file_path}") - else: - logger.warning("Raw predictions have not been generated yet.")
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Source code for optimhc.feature_generator.PWM

-# feature_generator/PWM.py
-
-import os
-import pandas as pd
-import numpy as np
-from typing import Optional, Dict, Union, List, Tuple
-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-import logging
-from optimhc import utils
-
-logger = logging.getLogger(__name__)
-
-# n_flank_pwm and c_flank_pwm are used for MHC class II PWM calculation.
-# The original PPM is recorded in data/PWMs/II/n_flank_ppm and data/PWMs/II/c_flank_ppm,
-# which is converted to PWM by taking the background frequency as 0.05.
-
-c_flank_pwm_data = {
-    "A": [0.891194, 0.599125, 0.567353],
-    "C": [-3.952777, -4.345220, -4.612584],
-    "D": [0.291173, 0.550133, 0.325690],
-    "E": [0.687212, 0.662834, 0.834717],
-    "F": [-1.250652, -0.784627, -1.139232],
-    "G": [0.509354, -0.368370, 0.919885],
-    "H": [-0.808229, -0.836628, -0.591508],
-    "I": [-0.046196, -0.034123, -1.564360],
-    "K": [0.452471, 0.665617, 1.086677],
-    "L": [0.522681, 0.382607, 0.208291],
-    "M": [-2.131278, -2.144693, -2.008653],
-    "N": [-0.208044, -0.699085, 0.022668],
-    "P": [0.417673, 1.179052, -0.018850],
-    "Q": [-0.033656, -0.051822, 0.274208],
-    "R": [0.535173, 0.397917, 0.924583],
-    "S": [0.542669, 0.255087, 0.360228],
-    "T": [-0.359617, -0.322741, -0.028565],
-    "V": [0.507861, 0.582748, -0.584754],
-    "W": [-3.432776, -3.024952, -3.391619],
-    "Y": [-1.144700, -0.725718, -1.221789],
-    # Add a pseudo-entry for 'X' with 0 contribution
-    "X": [0.0, 0.0, 0.0],
-}
-
-c_flank_pwm = pd.DataFrame.from_dict(
-    c_flank_pwm_data, orient="index", columns=["Pos1", "Pos2", "Pos3"]
-)
-
-n_flank_pwm_data = {
-    "A": [0.672938, 0.494511, 0.290216],
-    "C": [-5.464582, -5.140732, -5.112201],
-    "D": [0.856850, 0.732683, 0.398964],
-    "E": [0.692225, 0.660452, 0.746641],
-    "F": [-1.024461, -1.529751, -0.687119],
-    "G": [0.873872, 0.746332, 0.630604],
-    "H": [-1.386627, -1.212169, -1.011943],
-    "I": [0.138351, -0.461093, 0.095419],
-    "K": [0.801095, 0.639492, 0.847272],
-    "L": [0.562420, -0.162599, 0.201511],
-    "M": [-2.230132, -2.754557, -2.397489],
-    "N": [-0.198452, -0.099572, -0.214853],
-    "P": [-1.491966, 1.405721, 0.532710],
-    "Q": [-0.622442, -0.151155, -0.006518],
-    "R": [0.216375, 0.217991, 0.545768],
-    "S": [0.623057, 0.416164, 0.236042],
-    "T": [0.160517, 0.011151, -0.111494],
-    "V": [0.523780, 0.239183, 0.330202],
-    "W": [-3.276340, -4.050898, -2.959115],
-    "Y": [-1.060520, -1.689795, -0.674071],
-    # Add a pseudo-entry for 'X' with 0 contribution
-    "X": [0.0, 0.0, 0.0],
-}
-
-n_flank_pwm = pd.DataFrame.from_dict(
-    n_flank_pwm_data, orient="index", columns=["Pos1", "Pos2", "Pos3"]
-)
-
-
-
-[docs] -class PWMFeatureGenerator(BaseFeatureGenerator): - """ - Generates PWM (Position Weight Matrix) features for peptides based on specified MHC alleles. - - This generator calculates PWM scores for each peptide against the provided MHC class I or II allele PWMs. - - Parameters - ---------- - peptides : list of str - Series of peptide sequences. - alleles : list of str - List of MHC allele names (e.g., ['HLA-A01:01', 'HLA-B07:02']). - anchors : int, optional - Number of anchor positions to consider for MHC class I. Default is 2. - mhc_class : str, optional - MHC class, either 'I' or 'II'. Default is 'I'. - pwm_path : str or os.PathLike, optional - Custom path to PWM files. Defaults to '../../data/PWMs'. - remove_pre_nxt_aa : bool, optional - Whether to include the previous and next amino acids in peptides. - If True, remove them. Default is False. - remove_modification : bool, optional - Whether to include modifications in peptides. - If True, remove them. Default is True. - - Attributes - ---------- - peptides : pd.Series - Series of peptide sequences. - alleles : list of str - List of MHC allele names. - mhc_class : str - MHC class ('I' or 'II'). - pwm_path : str or os.PathLike - Path to PWM files. - pwms : dict - Dictionary of PWMs for each allele and mer length. - anchors : int - Number of anchor positions for MHC class I. - remove_pre_nxt_aa : bool - Whether to remove pre/post neighboring amino acids. - remove_modification : bool - Whether to remove modifications. - - Notes - ----- - For MHC class I: - - Generates 'PWM_Score_{allele}' and optionally 'Anchor_Score_{allele}' columns. - For MHC class II: - - Generates 'PWM_Score_{allele}' (core 9-mer), - - 'N_Flank_PWM_Score_{allele}', - - 'C_Flank_PWM_Score_{allele}' columns. - """ - - CLASS_II_CORE_LENGTH = 9 - DEFAULT_PWM_PATH = os.path.join(os.path.dirname(__file__), "..", "PWMs") - -
-[docs] - def __init__( - self, - peptides: List[str], - alleles: List[str], - anchors: int = 2, - mhc_class: str = "I", - pwm_path: Optional[Union[str, os.PathLike]] = None, - remove_pre_nxt_aa: bool = False, - remove_modification: bool = True, - *args, - **kwargs, - ): - """ - Initializes the PWMFeatureGenerator. - - Parameters: - peptides (List[str]): Series of peptide sequences. - alleles (List[str]): List of MHC allele names (e.g., ['HLA-A01:01', 'HLA-B07:02']). - mhc_class (str): MHC class, either 'I' or 'II'. Default is 'I'. - pwm_path (Optional[Union[str, os.PathLike]]): Custom path to PWM files. Defaults to '../../data/PWMs'. - remove_pre_nxt_aa (bool): Whether to include the previous and next amino acids in peptides. - If True, remove them. Default is False. - remove_modification (bool): Whether to include modifications in peptides. - If True, remove them. Default is True. - """ - self.peptides = pd.Series(peptides) - self.alleles = alleles - self.mhc_class = mhc_class.upper() - if self.mhc_class not in {"I", "II"}: - raise ValueError("MHC class must be 'I' or 'II'.") - self.pwm_path = pwm_path if pwm_path else PWMFeatureGenerator.DEFAULT_PWM_PATH - logger.info(f"PWM path: {self.pwm_path}") - self.pwms: Dict[str, Dict[int, pd.DataFrame]] = ( - self._load_pwms() - ) # Dict[allele, Dict[mer, pd.DataFrame]] - - for allele, pwms in self.pwms.items(): - for mer, pwm in pwms.items(): - logger.debug( - f"Loaded PWM for allele {allele}, length {mer}: {pwm.shape[1]} positions" - ) - logger.debug(pwm) - self.anchors = anchors - if mhc_class == "I" and anchors > 0: - logger.info("Number of anchors: {}".format(self.anchors)) - self.remove_pre_nxt_aa = remove_pre_nxt_aa - logger.info( - "Remove pre and next amino acids: {}".format(self.remove_pre_nxt_aa) - ) - self.remove_modification = remove_modification - logger.info("Remove modifications: {}".format(self.remove_modification)) - logger.info( - f"Initialized PWMFeatureGenerator with {len(peptides)} peptides and alleles: {alleles}" - )
- - - @property - def id_column(self) -> List[str]: - """ - Get a list of input columns required for the feature generator. - - Returns - ------- - list of str - List of column names required for feature generation. - """ - return ["Peptide"] - -
-[docs] - def _extract_trailing_numbers(self, text: str) -> str: - """ - Extract the trailing numbers from a string. - - Parameters - ---------- - text : str - Input string to extract numbers from. - - Returns - ------- - str or None - The trailing numbers if found, None otherwise. - - Examples - -------- - >>> _extract_trailing_numbers('ABC123') - '123' - >>> _extract_trailing_numbers('ABC') - None - >>> _extract_trailing_numbers('L123') - '123' - """ - import re - - match = re.search(r"\d+$", text) - return match.group() if match else None
- - -
-[docs] - def _default_allele_pwm_files(self) -> Dict[str, Dict[int, str]]: - """ - Construct default PWM file paths for each allele based on MHC class. - - Returns - ------- - dict of str to dict of int to str - Dictionary mapping alleles to their PWM files for each mer length. - Format: {allele: {mer_length: file_path}} - - Notes - ----- - For MHC class I: - - Allele directory format: HLA-A01:01 -> HLA-A01_01 - For MHC class II: - - Allele directory format: DRB10101 -> DRB1_0101 - - Fixed core length of 9 - """ - class_path = os.path.join(self.pwm_path, self.mhc_class) - pwm_files = {} - for allele in self.alleles: - pwm_files[allele] = {} - if self.mhc_class == "I": - allele_dir = allele.replace("*", "").replace(":", "_") - elif self.mhc_class == "II": - allele_dir = allele.replace("*", "").replace(":", "") - if len(allele_dir) == 8: - # DRB10101 -> DRB1_0101 - allele_dir = f"{allele_dir[:4]}_{allele_dir[4:]}" - allele_dir_path = os.path.join(class_path, allele_dir) - pwm_files_list = utils.list_all_files_in_directory(allele_dir_path) - logger.info( - f"Searching for PWM files for allele {allele} in {allele_dir_path}" - ) - logger.debug(f"Found PWM files for allele {allele}: {pwm_files_list}") - if self.mhc_class == "I": - for pwm_file in pwm_files_list: - # assume the trailing numbers in the file name indicate the mer length - mer = int(self._extract_trailing_numbers(str(pwm_file))) - if mer is not None: - pwm_files[allele][mer] = pwm_file - else: - logger.error( - f"Mer length not found in PWM file name: {pwm_file}. Assuming the tailing number is the mer length." - ) - raise ValueError( - f"Mer length not found in PWM file name: {pwm_file}" - ) - elif self.mhc_class == "II": - # class II PWMs are fixed length: 9, which indicates the core length - if len(pwm_files_list) == 1: - pwm_files[allele][PWMFeatureGenerator.CLASS_II_CORE_LENGTH] = ( - pwm_files_list[0] - ) - else: - logger.error( - f"Expected 1 PWM file for allele {allele}, found {len(pwm_files_list)}: {pwm_files_list}" - ) - raise ValueError( - f"Expected 1 PWM file for allele {allele}, found {len(pwm_files_list)}: {pwm_files_list}" - ) - - logger.debug(f"Default PWM file paths set for alleles: {self.alleles}") - return pwm_files
- - -
-[docs] - def _most_conserved_postions(self, pwm: pd.DataFrame, n: int = 2) -> List[int]: - """ - Find the n most conserved positions in the PWM. - - Parameters - ---------- - pwm : pd.DataFrame - Position Weight Matrix to analyze. - n : int, optional - Number of positions to return. Default is 2. - - Returns - ------- - list of int - Indices of the n most conserved positions. - - Raises - ------ - ValueError - If n exceeds the PWM length. - - Notes - ----- - In our study, we only use the anchor score for class I MHC. - Conservation is measured using Shannon entropy. - """ - if n > pwm.shape[1]: - raise ValueError( - f"Number of positions to return ({n}) exceeds the PWM length ({pwm.shape[1]})." - ) - pfm = pwm.apply(lambda x: 2**x) - entropy = -1 * (pfm * np.log2(pfm)).sum(axis=0) - return entropy.nsmallest(n).index.tolist()
- - -
-[docs] - def _load_pwms(self) -> Dict[str, Dict[int, pd.DataFrame]]: - """ - Load PWMs for each allele from the constructed file paths. - - Returns - ------- - dict of str to dict of int to pd.DataFrame - Dictionary of PWMs for each allele and mer length. - Format: {allele: {mer_length: pwm_dataframe}} - - Raises - ------ - FileNotFoundError - If a PWM file is not found. - Exception - If there is an error loading a PWM file. - - Notes - ----- - PWM files are expected to be space-delimited text files with amino acids as row indices - and positions as column indices. - """ - pwms = {} - allele_pwm_files = self._default_allele_pwm_files() - for allele, mer_files in allele_pwm_files.items(): - pwms[allele] = {} - for mer, file_path in mer_files.items(): - if not os.path.exists(file_path): - logger.error(f"PWM file not found: {file_path}") - raise FileNotFoundError(f"PWM file not found: {file_path}") - try: - pwm = pd.read_csv( - file_path, sep='\s+', header=None, index_col=0 - ) - pwm.columns = [f"{pos+1}" for pos in range(pwm.shape[1])] - pwms[allele][mer] = pwm - logger.debug( - f"Loaded PWM for allele {allele}, length {mer} from {file_path}" - ) - except Exception as e: - logger.error(f"Error loading PWM file {file_path}: {e}") - raise e - return pwms
- - -
-[docs] - def _cal_PWM_score_I(self, peptide: str, allele: str) -> Optional[float]: - """ - Calculate PWM scores for MHC class I. - - Parameters - ---------- - peptide : str - The peptide sequence to score. - allele : str - The MHC allele to score against. - - Returns - ------- - float or None - PWM score for the peptide against the allele's PWM, or None if out of range. - - Notes - ----- - If peptide length is out of range, returns None. - """ - peptide_len = len(peptide) - min_mer = min(self.pwms[allele].keys()) - max_mer = max(self.pwms[allele].keys()) - - if peptide_len < min_mer or peptide_len > max_mer: - return pd.NA - else: - pwm = self.pwms[allele][peptide_len] - try: - score = sum(pwm.loc[aa, str(i + 1)] for i, aa in enumerate(peptide)) - except KeyError as e: - logger.error( - f"Residue '{e}' not found in PWM for allele={allele}, " - f"peptide={peptide}, length={peptide_len}" - ) - raise ValueError(f"Residue '{e}' not found in PWM.") - return score
- - -
-[docs] - def _cal_PWM_score_II( - self, peptide: str, allele: str - ) -> Tuple[Optional[float], Optional[float], Optional[float]]: - """ - Calculate PWM scores for MHC class II using a sliding 9-mer window. - - Parameters - ---------- - peptide : str - The peptide sequence to score. - allele : str - The MHC allele to score against. - - Returns - ------- - tuple of (float or None, float or None, float or None) - A tuple containing: - - core_score : float or None - Score for the best 9-mer core. - - n_flank_score : float or None - Score for the N-terminal flanking region. - - c_flank_score : float or None - Score for the C-terminal flanking region. - Returns (None, None, None) if peptide has length < 9. - - Notes - ----- - The method: - 1. Slides over all possible 9-mer windows to find the highest core PWM score. - 2. Once the best core is found, extracts up to 3 AA on each flank (N-flank and C-flank). - 3. If the flank has fewer than 3 residues, pads with 'X'. - 4. Scores each flank with n_flank_pwm and c_flank_pwm. - """ - core_len = PWMFeatureGenerator.CLASS_II_CORE_LENGTH - pwm = self.pwms[allele][core_len] - - if len(peptide) < core_len: - # Return NaNs for the scores if peptide too short - return (pd.NA, pd.NA, pd.NA) - - best_score = None - best_core = None - best_core_start_idx = 0 - - # Slide over possible 9-mer windows - for start_idx in range(len(peptide) - core_len + 1): - subpeptide_9 = peptide[start_idx : start_idx + core_len] - try: - tmp_score = sum( - float(pwm.loc[aa, str(i + 1)]) for i, aa in enumerate(subpeptide_9) - ) - except KeyError as e: - logger.error( - f"Residue '{e}' not found in PWM for allele={allele}, " - f"peptide={peptide} (subpep={subpeptide_9})." - ) - raise ValueError(f"Residue '{e}' not found in PWM.") - - if (best_score is None) or (tmp_score > best_score): - best_score = tmp_score - best_core = subpeptide_9 - best_core_start_idx = start_idx - - logger.debug( - f"Peptide: {peptide}, best core: {best_core}, " - f"start_idx: {best_core_start_idx}, score: {best_score}" - ) - - # Compute N-flank and C-flank (up to 3 residues) - n_flank_start = max(0, best_core_start_idx - 3) - n_flank_end = best_core_start_idx - c_flank_start = best_core_start_idx + core_len - c_flank_end = min(len(peptide), c_flank_start + 3) - - n_flank_seq = peptide[n_flank_start:n_flank_end] - c_flank_seq = peptide[c_flank_start:c_flank_end] - - # Pad with 'X' if flank < 3 residues - n_flank_seq = (("X" * (3 - len(n_flank_seq))) + n_flank_seq)[ - -3: - ] # ensure length = 3 - c_flank_seq = (c_flank_seq + ("X" * (3 - len(c_flank_seq))))[ - :3 - ] # ensure length = 3 - - n_flank_score = 0.0 - c_flank_score = 0.0 - for i, aa in enumerate(n_flank_seq): - try: - n_flank_score += n_flank_pwm.loc[aa, f"Pos{i+1}"] - except KeyError: - # 'X' or unknown -> 0 - pass - - for i, aa in enumerate(c_flank_seq): - try: - c_flank_score += c_flank_pwm.loc[aa, f"Pos{i+1}"] - except KeyError: - # 'X' or unknown -> 0 - pass - - logger.debug( - f"n_flank: {n_flank_seq}, c_flank: {c_flank_seq}, " - f"n_flank_score: {n_flank_score}, c_flank_score: {c_flank_score}" - ) - - return (best_score, n_flank_score, c_flank_score)
- - -
-[docs] - def _cal_PWM_score( - self, peptide: str, allele: str - ) -> Union[float, Tuple[float, float, float]]: - """ - Calculates PWM scores for a single peptide across all applicable mer lengths for a given allele. - - For MHC class I: - Returns a single float (or pd.NA). - For MHC class II: - Returns a tuple of (core_score, n_flank_score, c_flank_score) or (pd.NA, pd.NA, pd.NA). - """ - if self.mhc_class == "I": - return self._cal_PWM_score_I(peptide, allele) - else: - return self._cal_PWM_score_II(peptide, allele)
- - -
-[docs] - def _cal_anchor_score( - self, peptide: str, allele: str, anchor_dict: Dict[int, List[int]] - ) -> Optional[float]: - """ - Calculate anchor score for a single peptide across all applicable mer lengths for a given allele. - - Parameters - ---------- - peptide : str - The peptide sequence to score. - allele : str - The MHC allele to score against. - anchor_dict : dict of int to list of int - Dictionary containing the most conserved positions for each mer length. - - Returns - ------- - float or None - Anchor score for the peptide against the allele's PWM, or None if out of range. - - Notes - ----- - Only implemented for MHC class I. For MHC class II, returns None. - """ - peptide_len = len(peptide) - if self.mhc_class == "I": - min_mer = min(self.pwms[allele].keys()) - max_mer = max(self.pwms[allele].keys()) - if peptide_len < min_mer or peptide_len > max_mer: - return pd.NA - else: - pwm = self.pwms[allele].get(peptide_len) - score = 0 - anchors = anchor_dict[peptide_len] - try: - for anchor in anchors: - anchor = int(anchor) - score += pwm.loc[peptide[anchor - 1], str(anchor)] - except KeyError as e: - logger.error( - f"Position '{e}' not found in PWM for allele {allele} and peptide {peptide} with length {peptide_len}." - ) - raise ValueError(f"Position '{e}' not found in PWM.") - return score - elif self.mhc_class == "II": - logger.warning("Anchor score calculation not implemented for MHC class II.") - return None
- - -
-[docs] - def set_pwms(self, pwms: Dict[str, Dict[int, pd.DataFrame]]): - """ - Set PWMs directly, allowing for custom PWMs to be provided. - - Parameters - ---------- - pwms : dict of str to dict of int to pd.DataFrame - Dictionary of PWMs for each allele and mer length. - Format: {allele: {mer_length: pwm_dataframe}} - """ - self.pwms = pwms - logger.info(f"Set custom PWMs for alleles: {list(pwms.keys())}")
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generate PWM features for all peptides across specified alleles. - - Returns - ------- - pd.DataFrame - DataFrame containing generated features: - For MHC class I: - - 'PWM_Score_{allele}' and optionally 'Anchor_Score_{allele}' columns. - For MHC class II: - - 'PWM_Score_{allele}' (core 9-mer), - - 'N_Flank_PWM_Score_{allele}', - - 'C_Flank_PWM_Score_{allele}' columns. - - Notes - ----- - Missing values are imputed with the median value for each feature. - """ - features_df = pd.DataFrame(self.peptides, columns=["Peptide"]) - features_df["clean_peptide"] = features_df["Peptide"] - if self.remove_pre_nxt_aa: - features_df["clean_peptide"] = features_df["Peptide"].apply( - utils.remove_pre_and_nxt_aa - ) - if self.remove_modification: - features_df["clean_peptide"] = features_df["clean_peptide"].apply( - utils.remove_modifications - ) - - # Convert nonstandard amino acids: U -> C - features_df["clean_peptide"] = features_df["clean_peptide"].apply( - lambda x: x.replace("U", "C") - ) - - for allele in self.alleles: - logger.info( - f"Generating PWM scores for allele: {allele}, total peptides: {len(features_df)}" - ) - - if self.mhc_class == "I": - # Class I returns a single score - features_df[f"PWM_Score_{allele}"] = features_df["clean_peptide"].apply( - lambda peptide: self._cal_PWM_score(peptide, allele) - ) - na_count = features_df[f"PWM_Score_{allele}"].isna().sum() - logger.info( - f"Missing PWM scores for {na_count} peptides. Using median for imputation." - ) - features_df.fillna( - { - f"PWM_Score_{allele}": features_df[ - f"PWM_Score_{allele}" - ].median() - }, - inplace=True, - ) - - if self.anchors != 0: - logger.info( - f"Generating anchor scores for allele: {allele}, total peptides: {len(features_df)}" - ) - anchor_dict = {} - min_mer = min(self.pwms[allele].keys()) - max_mer = max(self.pwms[allele].keys()) - for mer_len in range(min_mer, max_mer + 1): - anchor_dict[mer_len] = self._most_conserved_postions( - self.pwms[allele][mer_len], self.anchors - ) - logger.info( - f"Most conserved positions for allele {allele}: {anchor_dict}" - ) - features_df[f"Anchor_Score_{allele}"] = features_df[ - "clean_peptide" - ].apply( - lambda peptide: self._cal_anchor_score( - peptide, allele, anchor_dict - ) - ) - na_count = features_df[f"Anchor_Score_{allele}"].isna().sum() - logger.info( - f"Missing anchor scores for {na_count} peptides. Using median for imputation." - ) - features_df.fillna( - { - f"Anchor_Score_{allele}": features_df[ - f"Anchor_Score_{allele}" - ].median() - }, - inplace=True, - ) - - else: - # Class II returns (core_score, n_flank_score, c_flank_score) - features_df[ - [ - f"PWM_Score_{allele}", - f"N_Flank_PWM_Score_{allele}", - f"C_Flank_PWM_Score_{allele}", - ] - ] = features_df["clean_peptide"].apply( - lambda pep: pd.Series(self._cal_PWM_score(pep, allele)) - ) - - # Impute missing (NaN) with medians for each new column - for col in [ - f"PWM_Score_{allele}", - f"N_Flank_PWM_Score_{allele}", - f"C_Flank_PWM_Score_{allele}", - ]: - na_count = features_df[col].isna().sum() - logger.info( - f"Missing {col} for {na_count} peptides. Using median for imputation." - ) - median_val = features_df[col].median() - features_df.loc[:, col] = features_df[col].fillna(median_val) - features_df[col] = features_df[col].infer_objects(copy=False) - - features_df.drop(columns=["clean_peptide"], inplace=True) - - return features_df
- - - @property - def feature_columns(self) -> List[str]: - """ - Returns a list of feature names generated by the feature generator. - """ - if self.mhc_class == "I": - feature_columns = [f"PWM_Score_{allele}" for allele in self.alleles] - if self.anchors != 0: - anchor_columns = [f"Anchor_Score_{allele}" for allele in self.alleles] - feature_columns.extend(anchor_columns) - return feature_columns - else: - # Class II - feature_columns = [] - for allele in self.alleles: - feature_columns.append(f"PWM_Score_{allele}") - feature_columns.append(f"N_Flank_PWM_Score_{allele}") - feature_columns.append(f"C_Flank_PWM_Score_{allele}") - return feature_columns
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Source code for optimhc.feature_generator.base_feature_generator

-# feature_generators/base_feature_generator.py
-
-from abc import ABC, abstractmethod
-import pandas as pd
-from typing import List
-
-
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-[docs] -class BaseFeatureGenerator(ABC): - """ - Abstract base class for all feature generators in the rescoring pipeline. - """ - - @property - @abstractmethod - def feature_columns(self) -> List[str]: - """ - Returns a list of feature names generated by the feature generator. - """ - pass - - @property - @abstractmethod - def id_column(self) -> List[str]: - """ - Returns the column or columns used as key or keys to merge features with PSMs. - """ - pass - -
-[docs] - @abstractmethod - def generate_features(self) -> pd.DataFrame: - """ - Generates features. - """ - pass
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Source code for optimhc.feature_generator.basic

-# feature_generator/basic.py
-
-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-import pandas as pd
-from typing import List
-import logging
-from optimhc import utils
-from scipy.stats import entropy  # Import entropy from scipy
-
-logger = logging.getLogger(__name__)
-
-
-
-[docs] -class BasicFeatureGenerator(BaseFeatureGenerator): - """ - Feature generator that generates basic features from peptide sequences. - - This generator calculates features such as peptide length, proportion of unique amino acids, - Shannon entropy of amino acid distribution, difference between peptide length and average peptide length, - and count of unique amino acids. - - Parameters - ---------- - peptides : List[str] - List of peptide sequences to generate features for. - remove_pre_nxt_aa : bool, optional - Whether to remove the amino acids adjacent to the peptide. - If True, removes them. Default is True. - remove_modification : bool, optional - Whether to remove modifications in the peptide sequences. - If True, removes them. Default is True. - - Notes - ----- - The generated features include: - - length_diff_from_avg: Difference between peptide length and average length - - abs_length_diff_from_avg: Absolute difference between peptide length and average length - - unique_aa_count: Number of unique amino acids in the peptide - - unique_aa_proportion: Proportion of unique amino acids in the peptide - - shannon_entropy: Shannon entropy of amino acid distribution - """ - - def __init__( - self, - peptides: List[str], - remove_pre_nxt_aa: bool = True, - remove_modification: bool = True, - *args, - **kwargs, - ): - super().__init__(*args, **kwargs) - self.peptides = peptides - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.remove_modification = remove_modification - self.avg_length = None - logger.info(f"Initialized BasicFeatureGenerator with {len(peptides)} peptides.") - - @property - def feature_columns(self) -> List[str]: - """Return the list of generated feature column names.""" - return [ - #'peptide_length', - "length_diff_from_avg", - "abs_length_diff_from_avg", - "unique_aa_count", - "unique_aa_proportion", - "shannon_entropy", - ] - - @property - def id_column(self) -> List[str]: - """ - Return the list of input columns required for feature generation. - - Returns - ------- - List[str] - List of input column names required for feature generation. - Currently only requires 'Peptide' column. - """ - return ["Peptide"] - -
-[docs] - def _preprocess_peptide(self, peptide: str) -> str: - """ - Preprocess peptide sequence by removing adjacent amino acids and modifications. - - Parameters: - peptide (str): Original peptide sequence. - - Returns: - str: Preprocessed peptide sequence. - """ - if self.remove_pre_nxt_aa: - peptide = utils.remove_pre_and_nxt_aa(peptide) - if self.remove_modification: - peptide = utils.remove_modifications(peptide) - return peptide
- - -
-[docs] - def _shannon_entropy(self, sequence: str) -> float: - """ - Calculate the Shannon entropy of a peptide sequence. - - Parameters: - sequence (str): Peptide sequence. - - Returns: - float: Shannon entropy value. - """ - if len(sequence) == 0: - return 0.0 - # Calculate frequency of each unique amino acid - bases = list(set(sequence)) - freq_list = [sequence.count(base) / len(sequence) for base in bases] - return entropy(freq_list, base=2)
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generate basic features for the provided peptides. - - Returns - ------- - pd.DataFrame - DataFrame containing peptides and their computed features: - - length_diff_from_avg: Difference from average peptide length - - abs_length_diff_from_avg: Absolute difference from average length - - unique_aa_count: Number of unique amino acids - - unique_aa_proportion: Proportion of unique amino acids - - shannon_entropy: Shannon entropy of amino acid distribution - - Raises - ------ - ValueError - If NaN values are found in the generated features. - - Notes - ----- - All features are converted to float type before returning. - The method calculates average peptide length across all peptides - and uses it as a reference for length-based features. - """ - logger.info("Generating basic features.") - peptides_df = pd.DataFrame(self.peptides, columns=["Peptide"]) - peptides_df["clean_peptide"] = peptides_df["Peptide"].apply( - self._preprocess_peptide - ) - peptides_df["peptide_length"] = peptides_df["clean_peptide"].apply(len) - self.avg_length = peptides_df["peptide_length"].mean() - peptides_df["length_diff_from_avg"] = ( - peptides_df["peptide_length"] - self.avg_length - ) - peptides_df["abs_length_diff_from_avg"] = peptides_df[ - "length_diff_from_avg" - ].abs() - peptides_df["unique_aa_count"] = peptides_df["clean_peptide"].apply( - lambda x: len(set(x)) - ) - peptides_df["unique_aa_proportion"] = ( - peptides_df["unique_aa_count"] / peptides_df["peptide_length"] - ) - peptides_df["shannon_entropy"] = peptides_df["clean_peptide"].apply( - self._shannon_entropy - ) - features_df = peptides_df[["Peptide"] + self.feature_columns] - # Fix SettingWithCopyWarning: make an explicit copy before assignment - features_df = features_df.copy() - for col in self.feature_columns: - features_df[col] = features_df[col].astype(float) - if features_df.isna().sum().sum() > 0: - logger.error("NaN values found in the generated features.") - raise ValueError("NaN values found in the generated features.") - - logger.info(f"Generated basic features for {len(features_df)} peptides.") - return features_df
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/feature_generator/mhcflurry.html b/docs/source/_build/html/_modules/optimhc/feature_generator/mhcflurry.html deleted file mode 100644 index 46f7c40..0000000 --- a/docs/source/_build/html/_modules/optimhc/feature_generator/mhcflurry.html +++ /dev/null @@ -1,484 +0,0 @@ - - - - - - - - optimhc.feature_generator.mhcflurry — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.feature_generator.mhcflurry

-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-import pandas as pd
-from mhcflurry import Class1PresentationPredictor
-from typing import List, Dict
-from optimhc import utils
-import logging
-from tqdm import tqdm
-from typing import Optional, List, Dict, Union
-
-logger = logging.getLogger(__name__)
-
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-[docs] -class MHCflurryFeatureGenerator(BaseFeatureGenerator): - """ - Generate MHCflurry features for peptides based on specified MHC class I alleles. - - This generator calculates MHCflurry presentation scores for each peptide against - the provided MHC class I alleles. - - Parameters - ---------- - peptides : List[str] - List of peptide sequences. - alleles : List[str] - List of MHC allele names (e.g., ['HLA-A01:01', 'HLA-B07:02']). - remove_pre_nxt_aa : bool, optional - Whether to include the previous and next amino acids in peptides. - If True, remove them. Default is True. - remove_modification : bool, optional - Whether to include modifications in peptides. - If True, remove them. Default is True. - - Notes - ----- - The generated features include: - - mhcflurry_affinity: Binding affinity score - - mhcflurry_processing_score: Processing score - - mhcflurry_presentation_score: Presentation score - - mhcflurry_presentation_percentile: Presentation percentile - """ - - MIN_PEPTIDE_LENGTH = 8 - MAX_PEPTIDE_LENGTH = 15 - - def __init__( - self, - peptides: List[str], - alleles: List[str], - remove_pre_nxt_aa: bool = False, - remove_modification: bool = True, - *args, - **kwargs, - ): - self.peptides = peptides - self.alleles = alleles - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.remove_modification = remove_modification - self.predictor = Class1PresentationPredictor.load() - self.predictions = None - self._raw_predictions = None - logger.info( - f"Initialized MHCflurryFeatureGenerator with {len(peptides)} peptides and alleles: {alleles}" - ) - - @property - def feature_columns(self) -> List[str]: - """ - Return the list of generated feature column names. - - Returns - ------- - List[str] - List of feature column names: - - mhcflurry_affinity - - mhcflurry_processing_score - - mhcflurry_presentation_score - - mhcflurry_presentation_percentile - """ - return [ - "mhcflurry_affinity", - "mhcflurry_processing_score", - "mhcflurry_presentation_score", - "mhcflurry_presentation_percentile", - ] - - @property - def id_column(self) -> List[str]: - """ - Return the list of input columns required for the feature generator. - - Returns - ------- - List[str] - List of input column names. - """ - return ["Peptide"] - -
-[docs] - def _preprocess_peptides(self, peptide: str) -> str: - """ - Preprocess peptide sequence by removing flanking amino acids and modifications. - - Parameters - ---------- - peptide : str - Original peptide sequence. - - Returns - ------- - str - Preprocessed peptide sequence. - """ - if self.remove_pre_nxt_aa: - peptide = utils.remove_pre_and_nxt_aa(peptide) - if self.remove_modification: - peptide = utils.remove_modifications(peptide) - # U -> C - peptide = peptide.replace("U", "C") - return peptide
- - -
-[docs] - def _predict(self) -> pd.DataFrame: - """ - Run MHCflurry predictions using the `predict` method and cache the result. - - Returns - ------- - pd.DataFrame - DataFrame containing the prediction results, with the best prediction - for each sequence. - - Notes - ----- - This method: - 1. Preprocesses peptides - 2. Filters peptides by length (8-15 amino acids) - 3. Runs MHCflurry predictions - 4. Merges results with original peptides - """ - if self.predictions is None: - logger.info("Running MHCflurry predictions.") - self.predictions = pd.DataFrame(self.peptides, columns=["Peptide"]) - self.predictions["clean_peptide"] = self.predictions["Peptide"].apply( - self._preprocess_peptides - ) - # filter out peptides with length between 8 and 15, which are the only lengths supported by MHCflurry - peptides_to_predict = self.predictions[ - self.predictions["clean_peptide"].apply( - lambda x: MHCflurryFeatureGenerator.MIN_PEPTIDE_LENGTH - <= len(x) - <= MHCflurryFeatureGenerator.MAX_PEPTIDE_LENGTH - ) - ] - logger.info( - f"Predicting MHCflurry scores for {len(peptides_to_predict)} peptides. The missing peptides will be filled with median values." - ) - mhcflurry_results = self.predictor.predict( - peptides=peptides_to_predict["clean_peptide"].unique().tolist(), - alleles=self.alleles, - verbose=0, - ) - self._raw_predictions = mhcflurry_results.copy() - self.predictions = self.predictions.merge( - mhcflurry_results, - left_on="clean_peptide", - right_on="peptide", - how="left", - ) - self.predictions.drop(columns=["clean_peptide", "peptide"], inplace=True) - else: - logger.info("MHCflurry predictions already exist. Skipping prediction.") - return self.predictions
- - - @property - def raw_predictions(self) -> pd.DataFrame: - """ - Return the raw predictions DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the raw predictions: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - affinity: Binding affinity - - processing_score: Processing score - - presentation_score: Presentation score - - presentation_percentile: Presentation percentile - """ - if self._raw_predictions is None: - self._predict() - return self._raw_predictions - -
-[docs] - def get_raw_predictions(self) -> pd.DataFrame: - """ - Get the raw prediction results DataFrame from MHCflurry. - - Returns - ------- - pd.DataFrame - Raw prediction results DataFrame containing: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - affinity: Binding affinity - - processing_score: Processing score - - presentation_score: Presentation score - - presentation_percentile: Presentation percentile - """ - return self.raw_predictions
- - -
-[docs] - def save_raw_predictions(self, file_path: str, **kwargs) -> None: - """ - Save the raw prediction results to a file. - - Parameters - ---------- - file_path : str - Path to save the file. - **kwargs : dict - Additional parameters passed to pandas.DataFrame.to_csv. - If 'index' is not specified, it defaults to False. - - Notes - ----- - This method saves the raw predictions DataFrame to a CSV file. - The DataFrame includes: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - affinity: Binding affinity - - processing_score: Processing score - - presentation_score: Presentation score - - presentation_percentile: Presentation percentile - """ - if "index" not in kwargs: - kwargs["index"] = False - if self.raw_predictions is not None: - self.raw_predictions.to_csv(file_path, **kwargs) - logger.info(f"Raw prediction results saved to: {file_path}") - else: - logger.warning("No raw prediction results available to save.")
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generate MHCflurry features for the provided peptides and alleles. - - Returns - ------- - pd.DataFrame - DataFrame containing the peptides and their predicted MHCflurry features: - - Peptide: Original peptide sequence - - mhcflurry_affinity: Binding affinity - - mhcflurry_processing_score: Processing score - - mhcflurry_presentation_score: Presentation score - - mhcflurry_presentation_percentile: Presentation percentile - - Notes - ----- - This method: - 1. Runs MHCflurry predictions - 2. Renames columns to include 'mhcflurry_' prefix - 3. Fills missing values with median values - 4. Returns the final feature DataFrame - """ - self._predict() - features_df = self.predictions.copy() - features_df.rename( - columns={ - "affinity": "mhcflurry_affinity", - "processing_score": "mhcflurry_processing_score", - "presentation_score": "mhcflurry_presentation_score", - "presentation_percentile": "mhcflurry_presentation_percentile", - }, - inplace=True, - ) - na_count = features_df["mhcflurry_affinity"].isna().sum() - features_df.fillna( - value={ - "mhcflurry_affinity": features_df["mhcflurry_affinity"].median(), - "mhcflurry_processing_score": features_df[ - "mhcflurry_processing_score" - ].median(), - "mhcflurry_presentation_score": features_df[ - "mhcflurry_presentation_score" - ].median(), - "mhcflurry_presentation_percentile": features_df[ - "mhcflurry_presentation_percentile" - ].median(), - }, - inplace=True, - ) - logger.info(f"Generated MHCflurry features for {len(features_df)} peptides.") - features_df = features_df[ - [ - "Peptide", - "mhcflurry_affinity", - "mhcflurry_processing_score", - "mhcflurry_presentation_score", - "mhcflurry_presentation_percentile", - ] - ] - if features_df.isna().sum().sum() > 0: - logger.warning("NaN values found in the generated features.") - return features_df[ - [ - "Peptide", - "mhcflurry_affinity", - "mhcflurry_processing_score", - "mhcflurry_presentation_score", - "mhcflurry_presentation_percentile", - ] - ]
- - -
-[docs] - def get_best_allele(self) -> pd.DataFrame: - """ - Get the best allele for each peptide. - - Returns - ------- - pd.DataFrame - DataFrame containing the best alleles for the peptides: - - Peptide: Original peptide sequence - - mhcflurry_best_allele: Best binding allele - - Notes - ----- - The best allele is determined by the lowest presentation percentile rank. - """ - best_allele_df = self.predictions[["Peptide", "best_allele"]] - best_allele_df.rename( - columns={"best_allele": "mhcflurry_best_allele"}, inplace=True - ) - - logger.info( - f"Generated best allele information for {len(best_allele_df)} peptides." - ) - - return best_allele_df
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-[docs] - def predictions_to_dataframe(self) -> pd.DataFrame: - """ - Convert the predictions to a DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the predictions. - - Raises - ------ - ValueError - If no predictions are available. - """ - if self.predictions is None: - raise ValueError( - "No predictions available. Please run 'generate_features' first." - ) - return self.predictions
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/feature_generator/netMHCIIpan.html b/docs/source/_build/html/_modules/optimhc/feature_generator/netMHCIIpan.html deleted file mode 100644 index ca50792..0000000 --- a/docs/source/_build/html/_modules/optimhc/feature_generator/netMHCIIpan.html +++ /dev/null @@ -1,798 +0,0 @@ - - - - - - - - optimhc.feature_generator.netMHCIIpan — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.feature_generator.netMHCIIpan

-# feature_generator/netMHCIIpan.py
-
-# TODO: set 'BA' and 'EL' as optional parameters for the user to choose the prediction method.
-
-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-import pandas as pd
-from mhctools import NetMHCIIpan43_BA, NetMHCIIpan43_EL
-from typing import List, Dict, Optional
-from optimhc import utils
-import logging
-from multiprocessing import Pool, cpu_count
-from functools import partial
-from tqdm import tqdm
-
-logger = logging.getLogger(__name__)
-
-
-
-[docs] -def _predict_peptide_chunk_class2( - peptides_chunk: List[str], alleles: List[str] -) -> pd.DataFrame: - """ - Use NetMHCIIpan43_BA to predict a batch of peptides (MHC Class II). - - Parameters: - peptides_chunk (List[str]): A batch of peptide sequences to predict. - alleles (List[str]): List of MHC Class II alleles, e.g., ['DRB1_0101', 'DRB1_0102']. - - Returns: - pd.DataFrame: A DataFrame containing prediction results. - """ - predictor = NetMHCIIpan43_BA(alleles=alleles) - results = predictor.predict_peptides(peptides_chunk) - return results.to_dataframe()
- - - -
-[docs] -class NetMHCIIpanFeatureGenerator(BaseFeatureGenerator): - """ - Generate NetMHCIIpan features for given peptides based on specified MHC Class II alleles. - - This feature generator uses the NetMHCIIpan43_BA interface to predict MHC Class II binding - for each peptide and returns scores and features based on the specified parameters. - - Parameters - ---------- - peptides : List[str] - List of peptide sequences. - alleles : List[str] - List of MHC Class II alleles, e.g., ['DRB1_0101', 'DRB1_0102']. - mode : str, optional - Feature generation mode. Options: - - 'best': Return only the best result for each peptide across all alleles. - - 'all': Return prediction results for each peptide across all alleles (with allele-specific column suffixes). - Default is 'best'. - remove_pre_nxt_aa : bool, optional - Whether to remove the amino acids flanking the peptide (e.g., removing X-AA/AA-X forms). - Default is True. - remove_modification : bool, optional - Whether to remove modification information from peptides, e.g., (Phospho). - Default is True. - n_processes : int, optional - Number of processes to use. Default is 1 (no multiprocessing). - show_progress : bool, optional - Whether to display a progress bar. Default is False. - - Notes - ----- - The generated features include: - - netmhciipan_score: Raw binding score - - netmhciipan_affinity: Binding affinity in nM - - netmhciipan_percentile_rank: Percentile rank of the binding score - """ - - MIN_PEPTIDE_LENGTH = 9 # Minimum peptide length for MHC Class II is usually 9 - MAX_PEPTIDE_LENGTH = 50 # Can be adjusted based on use case - CHUNKSIZE = 500 - - def __init__( - self, - peptides: List[str], - alleles: List[str], - mode: str = "best", - remove_pre_nxt_aa: bool = True, - remove_modification: bool = True, - n_processes: int = 1, - show_progress: bool = False, - *args, - **kwargs, - ): - if mode not in ["best", "all"]: - raise ValueError("Mode must be one of 'best' or 'all'.") - - self.peptides = peptides - self.alleles = alleles - self.mode = mode - if len(alleles) == 1: - self.mode = "best" - logger.info("Only one allele provided. Switching to 'best' mode.") - - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.remove_modification = remove_modification - self.n_processes = min(n_processes, cpu_count()) - self.show_progress = show_progress - self.predictor = NetMHCIIpan43_BA(alleles=self.alleles) - self.predictions = None - self._raw_predictions = None - - logger.info( - f"Initialized NetMHCIIpanFeatureGenerator with {len(peptides)} peptides, " - f"alleles={alleles}, mode={self.mode}, " - f"n_processes={self.n_processes}, show_progress={self.show_progress}" - ) - - @property - def feature_columns(self) -> List[str]: - """ - Return the list of generated feature column names, determined by the mode. - Only includes numerical features, excluding any string features like allele names. - - Returns - ------- - List[str] - List of feature column names: - - For 'all' mode: netmhciipan_score_{allele}, netmhciipan_affinity_{allele}, - netmhciipan_percentile_rank_{allele} for each allele - - For both modes: netmhciipan_best_score, netmhciipan_best_affinity, - netmhciipan_best_percentile_rank - """ - columns = [] - if self.mode == "all": - allele_specific = [] - for allele in self.alleles: - allele_specific.extend( - [ - f"netmhciipan_score_{allele}", - f"netmhciipan_affinity_{allele}", - f"netmhciipan_percentile_rank_{allele}", - ] - ) - columns.extend(allele_specific) - - # Both 'best' and 'all' modes include best allele numerical information - columns.extend( - [ - "netmhciipan_best_score", - "netmhciipan_best_affinity", - "netmhciipan_best_percentile_rank", - ] - ) - return columns - - @property - def id_column(self) -> List[str]: - """ - Return the list of input columns required for the feature generator. - - Returns - ------- - List[str] - List of input column names. - """ - return ["Peptide"] - -
-[docs] - def _preprocess_peptides(self, peptide: str) -> str: - """ - Preprocess the input peptide by removing flanking amino acids, - modifications, and replacing non-standard amino acids. - - Parameters - ---------- - peptide : str - The original peptide sequence. - - Returns - ------- - str - The preprocessed peptide sequence. - """ - if self.remove_pre_nxt_aa: - peptide = utils.remove_pre_and_nxt_aa(peptide) - if self.remove_modification: - peptide = utils.remove_modifications(peptide) - # Replace any non-standard amino acids if necessary - peptide = peptide.replace("U", "C") - return peptide
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-[docs] - def _predict_multiprocessing(self, peptides_to_predict: List[str]) -> pd.DataFrame: - """ - Run NetMHCIIpan predictions using multiprocessing. - - Parameters - ---------- - peptides_to_predict : List[str] - List of peptides to predict. - - Returns - ------- - pd.DataFrame - DataFrame containing the prediction results: - - peptide: Peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - - Notes - ----- - This method: - 1. Splits peptides into chunks - 2. Processes chunks in parallel - 3. Combines results into a single DataFrame - """ - logger.info("Running NetMHCIIpan predictions with multiprocessing.") - chunksize = min( - NetMHCIIpanFeatureGenerator.CHUNKSIZE, - max(1, len(peptides_to_predict) // self.n_processes), - ) - func = partial(_predict_peptide_chunk_class2, alleles=self.alleles) - - with Pool(processes=self.n_processes) as pool: - if self.show_progress: - results = list( - tqdm( - pool.imap( - func, - [ - peptides_to_predict[i : i + chunksize] - for i in range(0, len(peptides_to_predict), chunksize) - ], - ), - total=(len(peptides_to_predict) + chunksize - 1) // chunksize, - desc="Predicting NetMHCIIpan", - ) - ) - else: - results = pool.map( - func, - [ - peptides_to_predict[i : i + chunksize] - for i in range(0, len(peptides_to_predict), chunksize) - ], - ) - - netmhciipan_results = pd.concat(results, ignore_index=True) - # Save the raw prediction results - self._raw_predictions = netmhciipan_results.copy() - logger.info( - f"Completed multiprocessing predictions for {len(peptides_to_predict)} peptides." - ) - return netmhciipan_results
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-[docs] - def _predict(self) -> pd.DataFrame: - """ - Run NetMHCIIpan predictions and cache the result. - - Returns - ------- - pd.DataFrame - DataFrame containing the prediction results: - - Peptide: Original peptide sequence - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - - Notes - ----- - This method: - 1. Preprocesses peptides - 2. Filters peptides by length (9-30 amino acids) - 3. Runs predictions (with or without multiprocessing) - 4. Merges results with original peptides - """ - if self.predictions is not None: - logger.info("NetMHCIIpan predictions already exist. Skipping prediction.") - return self.predictions - - logger.info("Starting NetMHCIIpan predictions.") - self.predictions = pd.DataFrame(self.peptides, columns=["Peptide"]) - self.predictions["clean_peptide"] = self.predictions["Peptide"].apply( - self._preprocess_peptides - ) - - # Filter peptides that meet the length requirements - peptides_to_predict = ( - self.predictions[ - self.predictions["clean_peptide"].apply( - lambda x: NetMHCIIpanFeatureGenerator.MIN_PEPTIDE_LENGTH - <= len(x) - <= NetMHCIIpanFeatureGenerator.MAX_PEPTIDE_LENGTH - ) - ]["clean_peptide"] - .unique() - .tolist() - ) - - logger.info( - f"Found {len(peptides_to_predict)} unique peptides meeting the length requirements." - ) - - if self.n_processes > 1: - netmhciipan_results = self._predict_multiprocessing(peptides_to_predict) - else: - netmhciipan_results = self.predictor.predict_peptides( - peptides_to_predict - ).to_dataframe() - # If not using multiprocessing, save raw prediction results here - self._raw_predictions = netmhciipan_results.copy() - - logger.info( - f"Predicted NetMHCIIpan results for {len(netmhciipan_results)} peptides." - ) - - self.predictions = self.predictions.merge( - netmhciipan_results, left_on="clean_peptide", right_on="peptide", how="left" - ) - self.predictions.drop(columns=["clean_peptide"], inplace=True) - - logger.info( - f"Completed NetMHCIIpan predictions for {len(peptides_to_predict)} peptides." - ) - return self.predictions
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generate the final feature table with NetMHCIIpan features for each peptide. - - Returns - ------- - pd.DataFrame - DataFrame containing peptides and their predicted features: - - Peptide: Original peptide sequence - - For 'all' mode: netmhciipan_score_{allele}, netmhciipan_affinity_{allele}, - netmhciipan_percentile_rank_{allele} for each allele - - For both modes: netmhciipan_best_score, netmhciipan_best_affinity, - netmhciipan_best_percentile_rank - - Notes - ----- - The features generated depend on the mode: - - 'best': Only the best allele information for each peptide - - 'all': All allele predictions plus best allele information - - Missing values are handled consistently by filling with median values - for numeric columns. - """ - predictions_df = self._predict() - - features_df = pd.DataFrame({"Peptide": self.peptides}) - - # Generate allele-specific features if mode is 'all', otherwise generate best allele features - if self.mode == "all": - features_df = self._generate_all_allele_features( - predictions_df, features_df - ) - features_df = self._generate_best_allele_features(predictions_df, features_df) - - features_df = self._fill_missing_values(features_df) - - selected_columns = ["Peptide"] + self.feature_columns - logger.info(f"Final selected feature columns: {selected_columns}") - features_df = features_df[selected_columns] - - if features_df.isna().sum().sum() > 0: - logger.warning( - "NaN values still exist in the generated features after filling with median/mode values." - ) - - return features_df
- - -
-[docs] - def _generate_all_allele_features( - self, predictions_df: pd.DataFrame, features_df: pd.DataFrame - ) -> pd.DataFrame: - """ - Generate features for all alleles. - - Parameters - ---------- - predictions_df : pd.DataFrame - The predictions DataFrame. - features_df : pd.DataFrame - The features DataFrame to update. - - Returns - ------- - pd.DataFrame - Updated features DataFrame with all allele features: - - Peptide: Original peptide sequence - - netmhciipan_score_{allele}: Raw binding score for each allele - - netmhciipan_affinity_{allele}: Binding affinity for each allele - - netmhciipan_percentile_rank_{allele}: Percentile rank for each allele - """ - logger.info("Generating features for all alleles.") - - for allele in self.alleles: - logger.info(f"Adding scores for allele {allele}.") - allele_df = predictions_df[predictions_df["allele"] == allele].copy() - - if allele_df.empty: - logger.warning( - f"No prediction results found for allele {allele}. Filling with NaN." - ) - allele_features = pd.DataFrame( - { - "Peptide": self.peptides, - f"netmhciipan_score_{allele}": [pd.NA] * len(self.peptides), - f"netmhciipan_affinity_{allele}": [pd.NA] * len(self.peptides), - f"netmhciipan_percentile_rank_{allele}": [pd.NA] - * len(self.peptides), - } - ) - else: - allele_df = allele_df.rename( - columns={ - "score": f"netmhciipan_score_{allele}", - "affinity": f"netmhciipan_affinity_{allele}", - "percentile_rank": f"netmhciipan_percentile_rank_{allele}", - } - ) - - allele_features = allele_df[ - [ - "Peptide", - f"netmhciipan_score_{allele}", - f"netmhciipan_affinity_{allele}", - f"netmhciipan_percentile_rank_{allele}", - ] - ] - - features_df = features_df.merge(allele_features, on="Peptide", how="left") - - logger.info("Added scores for all alleles.") - return features_df
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-[docs] - def _generate_best_allele_features( - self, predictions_df: pd.DataFrame, features_df: pd.DataFrame - ) -> pd.DataFrame: - """ - Generate features for the best allele. - - Parameters - ---------- - predictions_df : pd.DataFrame - The predictions DataFrame. - features_df : pd.DataFrame - The features DataFrame to update. - - Returns - ------- - pd.DataFrame - Updated features DataFrame with best allele features: - - Peptide: Original peptide sequence - - netmhciipan_best_allele: Best binding allele - - netmhciipan_best_score: Best binding score - - netmhciipan_best_affinity: Best binding affinity - - netmhciipan_best_percentile_rank: Best percentile rank - - Notes - ----- - The best allele is determined by the lowest percentile rank. - """ - logger.info("Generating features for best allele.") - - valid_predictions = predictions_df.dropna(subset=["percentile_rank"]) - - if valid_predictions.empty: - logger.warning("No valid predictions available to select the best allele.") - best_allele_features = pd.DataFrame( - { - "Peptide": self.peptides, - "netmhciipan_best_allele": ["Unknown"] * len(self.peptides), - "netmhciipan_best_score": [pd.NA] * len(self.peptides), - "netmhciipan_best_affinity": [pd.NA] * len(self.peptides), - "netmhciipan_best_percentile_rank": [pd.NA] * len(self.peptides), - } - ) - else: - # Find the index of the minimum percentile rank for each peptide - idx = valid_predictions.groupby("Peptide")["percentile_rank"].idxmin() - - best_allele_features = valid_predictions.loc[idx].rename( - columns={ - "allele": "netmhciipan_best_allele", - "score": "netmhciipan_best_score", - "affinity": "netmhciipan_best_affinity", - "percentile_rank": "netmhciipan_best_percentile_rank", - } - ) - - best_allele_features = best_allele_features[ - [ - "Peptide", - "netmhciipan_best_allele", - "netmhciipan_best_score", - "netmhciipan_best_affinity", - "netmhciipan_best_percentile_rank", - ] - ] - - # Handle missing peptides - missing_peptides = set(self.peptides) - set(best_allele_features["Peptide"]) - - if missing_peptides: - logger.warning( - f"Found {len(missing_peptides)} peptides with no best allele prediction." - ) - missing_features = pd.DataFrame( - { - "Peptide": list(missing_peptides), - "netmhciipan_best_allele": ["Unknown"] * len(missing_peptides), - "netmhciipan_best_score": [pd.NA] * len(missing_peptides), - "netmhciipan_best_affinity": [pd.NA] * len(missing_peptides), - "netmhciipan_best_percentile_rank": [pd.NA] - * len(missing_peptides), - } - ) - best_allele_features = pd.concat( - [best_allele_features, missing_features], ignore_index=True - ) - - features_df = features_df.merge(best_allele_features, on="Peptide", how="left") - logger.info("Added best allele information.") - - return features_df
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-[docs] - def _fill_missing_values(self, features_df: pd.DataFrame) -> pd.DataFrame: - """ - Fill missing values in the features DataFrame. - - Parameters - ---------- - features_df : pd.DataFrame - The features DataFrame to update. - - Returns - ------- - pd.DataFrame - Updated features DataFrame with filled missing values. - - Notes - ----- - This method: - 1. Fills best allele string values with 'Unknown' - 2. Fills numeric values with median for all allele features - 3. Fills numeric values for best allele features with median - """ - logger.info("Filling missing values in the features DataFrame.") - - # Fill best allele string values - if "netmhciipan_best_allele" in features_df.columns: - features_df["netmhciipan_best_allele"].fillna("Unknown", inplace=True) - - # Fill numeric values with median for all allele features - if self.mode == "all": - for allele in self.alleles: - for metric in ["score", "affinity", "percentile_rank"]: - col = f"netmhciipan_{metric}_{allele}" - if col in features_df.columns: - median_value = features_df[col].median() - features_df[col].fillna(median_value, inplace=True) - - # Fill numeric values for best allele features - for metric in ["best_score", "best_affinity", "best_percentile_rank"]: - col = f"netmhciipan_{metric}" - if col in features_df.columns and features_df[col].isna().any(): - median_value = features_df[col].median() - # If all values are NA, median will be NA, so use 0 instead - median_value = 0 if pd.isna(median_value) else median_value - features_df[col].fillna(median_value, inplace=True) - - logger.info("Filled missing values in the features DataFrame.") - return features_df
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-[docs] - def predictions_to_dataframe(self) -> pd.DataFrame: - """ - Convert the predictions to a DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the predictions. - - Raises - ------ - ValueError - If no predictions are available. - """ - if self.predictions is None: - raise ValueError( - "No predictions available. Please run 'generate_features' first." - ) - return self.predictions
- - - @property - def raw_predictions(self) -> pd.DataFrame: - """ - Return the raw prediction results from NetMHCIIpan. - - Returns - ------- - pd.DataFrame - Raw prediction results DataFrame containing: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - if self._raw_predictions is None: - self._predict() - return self._raw_predictions - -
-[docs] - def get_raw_predictions(self) -> pd.DataFrame: - """ - Get the raw prediction results DataFrame from NetMHCIIpan. - - Returns - ------- - pd.DataFrame - Raw prediction results DataFrame containing: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - return self.raw_predictions
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-[docs] - def save_raw_predictions(self, file_path: str, **kwargs) -> None: - """ - Save the raw prediction results to a file. - - Parameters - ---------- - file_path : str - Path to save the file. - **kwargs : dict - Additional parameters passed to pandas.DataFrame.to_csv. - If 'index' is not specified, it defaults to False. - - Notes - ----- - This method saves the raw predictions DataFrame to a CSV file. - The DataFrame includes: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - if "index" not in kwargs: - kwargs["index"] = False - if self.raw_predictions is not None: - self.raw_predictions.to_csv(file_path, **kwargs) - logger.info(f"Raw prediction results saved to: {file_path}") - else: - logger.warning("No raw prediction results available to save.")
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Source code for optimhc.feature_generator.netMHCpan

-# feature_generators/netmhcpan_feature_generator.py
-
-# TODO: Except 'best' mode, the other modes seems to be not working properly. We need to investigate this issue.
-
-from .base_feature_generator import BaseFeatureGenerator
-import pandas as pd
-from mhctools import NetMHCpan41
-from typing import List, Dict, Optional
-from optimhc import utils
-import logging
-from multiprocessing import Pool, cpu_count
-from functools import partial
-from tqdm import tqdm
-
-logger = logging.getLogger(__name__)
-
-# Helper function for multiprocessing
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-[docs] -def _predict_peptide_chunk( - peptides_chunk: List[str], alleles: List[str] -) -> pd.DataFrame: - """ - Predict NetMHCpan scores for a chunk of peptides. - - Parameters - ---------- - peptides_chunk : List[str] - List of peptide sequences. - alleles : List[str] - List of MHC allele names. - - Returns - ------- - pd.DataFrame - DataFrame containing predictions: - - peptide: Peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - predictor = NetMHCpan41(alleles=alleles) - results = predictor.predict_peptides(peptides_chunk) - return results.to_dataframe()
- - - -
-[docs] -class NetMHCpanFeatureGenerator(BaseFeatureGenerator): - """ - Generate NetMHCpan features for peptides based on specified MHC class I alleles. - - This generator calculates NetMHCpan binding predictions for each peptide against - the provided MHC class I alleles. - - Parameters - ---------- - peptides : List[str] - List of peptide sequences. - alleles : List[str] - List of MHC allele names (e.g., ['HLA-A*02:01', 'HLA-B*07:02']). - mode : str, optional - Mode of feature generation. Options: - - 'best': Return only the best allele information for each peptide. - - 'all': Return predictions for all alleles with allele-specific suffixes plus best allele info. - Default is 'best'. - remove_pre_nxt_aa : bool, optional - Whether to include the previous and next amino acids in peptides. - If True, remove them. Default is True. - remove_modification : bool, optional - Whether to include modifications in peptides. - If True, remove them. Default is True. - n_processes : int, optional - Number of processes to use for multiprocessing. - Default is 1 (no multiprocessing). - show_progress : bool, optional - Whether to display a progress bar. Default is False. - - Notes - ----- - The generated features include: - - netmhcpan_score: Raw binding score - - netmhcpan_affinity: Binding affinity in nM - - netmhcpan_percentile_rank: Percentile rank of the binding score - """ - - MIN_PEPTIDE_LENGTH = 8 - MAX_PEPTIDE_LENGTH = 30 - CHUNKSIZE = 250 - - def __init__( - self, - peptides: List[str], - alleles: List[str], - mode: str = "best", - remove_pre_nxt_aa: bool = False, - remove_modification: bool = True, - n_processes: int = 1, - show_progress: bool = False, - *args, - **kwargs, - ): - if mode not in ["best", "all"]: - raise ValueError("Mode must be one of 'best' or 'all'.") - - self.peptides = peptides - self.alleles = alleles - self.mode = mode - if len(alleles) == 1: - self.mode = "best" - logger.info("Only one allele provided. Switching to 'best' mode.") - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.remove_modification = remove_modification - self.n_processes = min(n_processes, cpu_count()) - self.show_progress = show_progress - self.predictor = NetMHCpan41(alleles=self.alleles) - self.predictions = None - self._raw_predictions = None - logger.info( - f"Initialized NetMHCpanFeatureGenerator with {len(peptides)} peptides, alleles: {alleles}, mode: {mode}, n_processes: {self.n_processes}, show_progress: {self.show_progress}" - ) - - @property - def feature_columns(self) -> List[str]: - """ - Return the list of generated feature column names, determined by the mode. - Only includes numerical features, excluding any string features like allele names. - - Returns - ------- - List[str] - List of feature column names: - - For 'all' mode: netmhcpan_score_{allele}, netmhcpan_affinity_{allele}, - netmhcpan_percentile_rank_{allele} for each allele - - For both modes: netmhcpan_best_score, netmhcpan_best_affinity, - netmhcpan_best_percentile_rank - """ - columns = [] - if self.mode == "all": - allele_specific = [] - for allele in self.alleles: - allele_specific.extend( - [ - f"netmhcpan_score_{allele}", - f"netmhcpan_affinity_{allele}", - f"netmhcpan_percentile_rank_{allele}", - ] - ) - columns.extend(allele_specific) - - # Both 'best' and 'all' modes include best allele numerical information - columns.extend( - [ - "netmhcpan_best_score", - "netmhcpan_best_affinity", - "netmhcpan_best_percentile_rank", - ] - ) - return columns - - @property - def id_column(self) -> List[str]: - """ - Return the list of input columns required for the feature generator. - - Returns - ------- - List[str] - List of input column names. - """ - return ["Peptide"] - -
-[docs] - def _preprocess_peptides(self, peptide: str) -> str: - """ - Preprocess the input peptide by removing flanking amino acids, - modifications, and replacing non-standard amino acids. - - Parameters - ---------- - peptide : str - The original peptide sequence. - - Returns - ------- - str - The preprocessed peptide sequence. - """ - if self.remove_pre_nxt_aa: - peptide = utils.remove_pre_and_nxt_aa(peptide) - if self.remove_modification: - peptide = utils.remove_modifications(peptide) - # Replace any non-standard amino acids if necessary - peptide = peptide.replace("U", "C") - return peptide
- - -
-[docs] - def _predict_multiprocessing(self, peptides_to_predict: List[str]) -> pd.DataFrame: - """ - Run NetMHCpan predictions using multiprocessing. - - Parameters - ---------- - peptides_to_predict : List[str] - List of peptides to predict. - - Returns - ------- - pd.DataFrame - DataFrame containing the prediction results: - - peptide: Peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - - Notes - ----- - This method: - 1. Splits peptides into chunks - 2. Processes chunks in parallel - 3. Combines results into a single DataFrame - """ - logger.info("Running NetMHCpan predictions with multiprocessing.") - chunksize = min( - NetMHCpanFeatureGenerator.CHUNKSIZE, - max(1, len(peptides_to_predict) // self.n_processes), - ) - func = partial(_predict_peptide_chunk, alleles=self.alleles) - - with Pool(processes=self.n_processes) as pool: - if self.show_progress: - results = list( - tqdm( - pool.imap( - func, - [ - peptides_to_predict[i : i + chunksize] - for i in range(0, len(peptides_to_predict), chunksize) - ], - ), - total=(len(peptides_to_predict) + chunksize - 1) // chunksize, - desc="Predicting NetMHCpan", - ) - ) - else: - results = pool.map( - func, - [ - peptides_to_predict[i : i + chunksize] - for i in range(0, len(peptides_to_predict), chunksize) - ], - ) - - netmhcpan_results = pd.concat(results, ignore_index=True) - # Save the raw prediction results - self._raw_predictions = netmhcpan_results.copy() - logger.info( - f"Completed multiprocessing predictions for {len(peptides_to_predict)} peptides." - ) - return netmhcpan_results
- - -
-[docs] - def _predict(self) -> pd.DataFrame: - """ - Run NetMHCpan predictions and cache the result. - - Returns - ------- - pd.DataFrame - DataFrame containing the prediction results: - - Peptide: Original peptide sequence - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - - Notes - ----- - This method: - 1. Preprocesses peptides - 2. Filters peptides by length (8-30 amino acids) - 3. Runs predictions (with or without multiprocessing) - 4. Merges results with original peptides - """ - if self.predictions is not None: - logger.info("NetMHCpan predictions already exist. Skipping prediction.") - return self.predictions - - logger.info("Starting NetMHCpan predictions.") - self.predictions = pd.DataFrame(self.peptides, columns=["Peptide"]) - self.predictions["clean_peptide"] = self.predictions["Peptide"].apply( - self._preprocess_peptides - ) - - # Filter peptides that meet the length requirements - peptides_to_predict = ( - self.predictions[ - self.predictions["clean_peptide"].apply( - lambda x: NetMHCpanFeatureGenerator.MIN_PEPTIDE_LENGTH - <= len(x) - <= NetMHCpanFeatureGenerator.MAX_PEPTIDE_LENGTH - ) - ]["clean_peptide"] - .unique() - .tolist() - ) - - logger.info( - f"Found {len(peptides_to_predict)} unique peptides meeting the length requirements." - ) - - if self.n_processes > 1: - netmhcpan_results = self._predict_multiprocessing(peptides_to_predict) - else: - netmhcpan_results = self.predictor.predict_peptides( - peptides_to_predict - ).to_dataframe() - # If not using multiprocessing, save raw prediction results here - self._raw_predictions = netmhcpan_results.copy() - - logger.info( - f"Predicted NetMHCpan results for {len(netmhcpan_results)} peptides." - ) - - self.predictions = self.predictions.merge( - netmhcpan_results, left_on="clean_peptide", right_on="peptide", how="left" - ) - self.predictions.drop(columns=["clean_peptide"], inplace=True) - - logger.info( - f"Completed NetMHCpan predictions for {len(peptides_to_predict)} peptides." - ) - return self.predictions
- - - @property - def raw_predictions(self) -> pd.DataFrame: - """ - Return the raw prediction results from NetMHCpan. - - Returns - ------- - pd.DataFrame - Raw prediction results DataFrame containing: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - if self._raw_predictions is None: - self._predict() - return self._raw_predictions - -
-[docs] - def get_raw_predictions(self) -> pd.DataFrame: - """ - Get the raw prediction results DataFrame from NetMHCpan. - - Returns - ------- - pd.DataFrame - Raw prediction results DataFrame containing: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - return self.raw_predictions
- - -
-[docs] - def save_raw_predictions(self, file_path: str, **kwargs) -> None: - """ - Save the raw prediction results to a file. - - Parameters - ---------- - file_path : str - Path to save the file. - **kwargs : dict - Additional parameters passed to pandas.DataFrame.to_csv. - If 'index' is not specified, it defaults to False. - - Notes - ----- - This method saves the raw predictions DataFrame to a CSV file. - The DataFrame includes: - - peptide: Cleaned peptide sequence - - allele: MHC allele - - score: Raw binding score - - affinity: Binding affinity in nM - - percentile_rank: Percentile rank - """ - if "index" not in kwargs: - kwargs["index"] = False - if self.raw_predictions is not None: - self.raw_predictions.to_csv(file_path, **kwargs) - logger.info(f"Raw prediction results saved to: {file_path}") - else: - logger.warning("No raw prediction results available to save.")
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generate the final feature table with NetMHCpan features for each peptide. - - Returns - ------- - pd.DataFrame - DataFrame containing peptides and their predicted features: - - Peptide: Original peptide sequence - - For 'all' mode: netmhcpan_score_{allele}, netmhcpan_affinity_{allele}, - netmhcpan_percentile_rank_{allele} for each allele - - For both modes: netmhcpan_best_score, netmhcpan_best_affinity, - netmhcpan_best_percentile_rank - - Notes - ----- - The features generated depend on the mode: - - 'best': Only the best allele information for each peptide - - 'all': All allele predictions plus best allele information - - Missing values are handled consistently by filling with median values - for numeric columns. - """ - predictions_df = self._predict() - - features_df = pd.DataFrame({"Peptide": self.peptides}) - - # Generate allele-specific features if mode is 'all', otherwise generate best allele features - if self.mode == "all": - features_df = self._generate_all_allele_features( - predictions_df, features_df - ) - features_df = self._generate_best_allele_features(predictions_df, features_df) - - features_df = self._fill_missing_values(features_df) - - selected_columns = ["Peptide"] + self.feature_columns - logger.info(f"Final selected feature columns: {selected_columns}") - features_df = features_df[selected_columns] - - if features_df.isna().sum().sum() > 0: - logger.warning( - "NaN values still exist in the generated features after filling with median/mode values." - ) - - return features_df
- - -
-[docs] - def _generate_all_allele_features( - self, predictions_df: pd.DataFrame, features_df: pd.DataFrame - ) -> pd.DataFrame: - """ - Generate features for all alleles. - - Parameters - ---------- - predictions_df : pd.DataFrame - The predictions DataFrame. - features_df : pd.DataFrame - The features DataFrame to update. - - Returns - ------- - pd.DataFrame - Updated features DataFrame with all allele features: - - Peptide: Original peptide sequence - - netmhcpan_score_{allele}: Raw binding score for each allele - - netmhcpan_affinity_{allele}: Binding affinity for each allele - - netmhcpan_percentile_rank_{allele}: Percentile rank for each allele - """ - logger.info("Generating features for all alleles.") - - for allele in self.alleles: - logger.info(f"Adding scores for allele {allele}.") - allele_df = predictions_df[predictions_df["allele"] == allele].copy() - - if allele_df.empty: - logger.warning( - f"No prediction results found for allele {allele}. Filling with NaN." - ) - allele_features = pd.DataFrame( - { - "Peptide": self.peptides, - f"netmhcpan_score_{allele}": [pd.NA] * len(self.peptides), - f"netmhcpan_affinity_{allele}": [pd.NA] * len(self.peptides), - f"netmhcpan_percentile_rank_{allele}": [pd.NA] - * len(self.peptides), - } - ) - else: - allele_df = allele_df.rename( - columns={ - "score": f"netmhcpan_score_{allele}", - "affinity": f"netmhcpan_affinity_{allele}", - "percentile_rank": f"netmhcpan_percentile_rank_{allele}", - } - ) - - allele_features = allele_df[ - [ - "Peptide", - f"netmhcpan_score_{allele}", - f"netmhcpan_affinity_{allele}", - f"netmhcpan_percentile_rank_{allele}", - ] - ] - - features_df = features_df.merge(allele_features, on="Peptide", how="left") - - logger.info("Added scores for all alleles.") - return features_df
- - -
-[docs] - def _generate_best_allele_features( - self, predictions_df: pd.DataFrame, features_df: pd.DataFrame - ) -> pd.DataFrame: - """ - Generate features for the best allele. - - Parameters - ---------- - predictions_df : pd.DataFrame - The predictions DataFrame. - features_df : pd.DataFrame - The features DataFrame to update. - - Returns - ------- - pd.DataFrame - Updated features DataFrame with best allele features: - - Peptide: Original peptide sequence - - netmhcpan_best_allele: Best binding allele - - netmhcpan_best_score: Best binding score - - netmhcpan_best_affinity: Best binding affinity - - netmhcpan_best_percentile_rank: Best percentile rank - - Notes - ----- - The best allele is determined by the lowest percentile rank. - """ - logger.info("Generating features for best allele.") - - valid_predictions = predictions_df.dropna(subset=["percentile_rank"]) - - if valid_predictions.empty: - logger.warning("No valid predictions available to select the best allele.") - best_allele_features = pd.DataFrame( - { - "Peptide": self.peptides, - "netmhcpan_best_allele": ["Unknown"] * len(self.peptides), - "netmhcpan_best_score": [pd.NA] * len(self.peptides), - "netmhcpan_best_affinity": [pd.NA] * len(self.peptides), - "netmhcpan_best_percentile_rank": [pd.NA] * len(self.peptides), - } - ) - else: - # Find the index of the minimum percentile rank for each peptide - idx = valid_predictions.groupby("Peptide")["percentile_rank"].idxmin() - - best_allele_features = valid_predictions.loc[idx].rename( - columns={ - "allele": "netmhcpan_best_allele", - "score": "netmhcpan_best_score", - "affinity": "netmhcpan_best_affinity", - "percentile_rank": "netmhcpan_best_percentile_rank", - } - ) - - best_allele_features = best_allele_features[ - [ - "Peptide", - "netmhcpan_best_allele", - "netmhcpan_best_score", - "netmhcpan_best_affinity", - "netmhcpan_best_percentile_rank", - ] - ] - - # Handle missing peptides - missing_peptides = set(self.peptides) - set(best_allele_features["Peptide"]) - - if missing_peptides: - logger.warning( - f"Found {len(missing_peptides)} peptides with no best allele prediction." - ) - missing_features = pd.DataFrame( - { - "Peptide": list(missing_peptides), - "netmhcpan_best_allele": ["Unknown"] * len(missing_peptides), - "netmhcpan_best_score": [pd.NA] * len(missing_peptides), - "netmhcpan_best_affinity": [pd.NA] * len(missing_peptides), - "netmhcpan_best_percentile_rank": [pd.NA] - * len(missing_peptides), - } - ) - best_allele_features = pd.concat( - [best_allele_features, missing_features], ignore_index=True - ) - - features_df = features_df.merge(best_allele_features, on="Peptide", how="left") - logger.info("Added best allele information.") - - return features_df
- - -
-[docs] - def _fill_missing_values(self, features_df: pd.DataFrame) -> pd.DataFrame: - """ - Fill missing values in the features DataFrame. - - Parameters - ---------- - features_df : pd.DataFrame - The features DataFrame to update. - - Returns - ------- - pd.DataFrame - Updated features DataFrame with filled missing values. - - Notes - ----- - This method: - 1. Fills best allele string values with 'Unknown' - 2. Fills numeric values with median for all allele features - 3. Fills numeric values for best allele features with median - """ - logger.info("Filling missing values in the features DataFrame.") - - # Fill best allele string values - if "netmhcpan_best_allele" in features_df.columns: - features_df["netmhcpan_best_allele"].fillna("Unknown", inplace=True) - - # Fill numeric values with median for all allele features - if self.mode == "all": - for allele in self.alleles: - for metric in ["score", "affinity", "percentile_rank"]: - col = f"netmhcpan_{metric}_{allele}" - if col in features_df.columns: - median_value = features_df[col].median() - features_df[col].fillna(median_value, inplace=True) - - # Fill numeric values for best allele features - for metric in ["best_score", "best_affinity", "best_percentile_rank"]: - col = f"netmhcpan_{metric}" - if col in features_df.columns and features_df[col].isna().any(): - median_value = features_df[col].median() - # If all values are NA, median will be NA, so use 0 instead - median_value = 0 if pd.isna(median_value) else median_value - features_df[col].fillna(median_value, inplace=True) - - logger.info("Filled missing values in the features DataFrame.") - return features_df
- - -
-[docs] - def predictions_to_dataframe(self) -> pd.DataFrame: - """ - Convert the predictions to a DataFrame. - - Returns - ------- - pd.DataFrame - DataFrame containing the predictions. - - Raises - ------ - ValueError - If no predictions are available. - """ - if self.predictions is None: - raise ValueError( - "No predictions available. Please run 'generate_features' first." - ) - return self.predictions
-
- - - # def get_best_allele(self) -> pd.DataFrame: - # """ - # Return the best allele (with the lowest percentile rank) for each peptide across all alleles. - - # Returns: - # pd.DataFrame: DataFrame containing the best allele information. - # """ - # logger.info("Getting best allele information.") - # predictions_df = self._predict() - - # features_df = pd.DataFrame({'Peptide': self.peptides}) - # best_features_df = self._generate_best_allele_features(predictions_df, features_df) - # best_columns = ['Peptide', 'netmhcpan_best_allele', 'netmhcpan_best_score', - # 'netmhcpan_best_affinity', 'netmhcpan_best_percentile_rank'] - # best_allele_df = best_features_df[best_columns] - # best_allele_df = self._fill_missing_values(best_allele_df) - - # logger.info(f"Generated best allele information for {len(best_allele_df)} peptides.") - # return best_allele_df -
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/feature_generator/overlapping_peptide.html b/docs/source/_build/html/_modules/optimhc/feature_generator/overlapping_peptide.html deleted file mode 100644 index a71f870..0000000 --- a/docs/source/_build/html/_modules/optimhc/feature_generator/overlapping_peptide.html +++ /dev/null @@ -1,1067 +0,0 @@ - - - - - - - - optimhc.feature_generator.overlapping_peptide — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.feature_generator.overlapping_peptide

-# feature_generator/overlapping_peptide.py
-
-import logging
-import pandas as pd
-import numpy as np
-import networkx as nx
-from collections import defaultdict
-from typing import List, Dict, Union, Tuple
-from scipy.stats import entropy
-from tqdm import tqdm
-from optimhc import utils
-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-from optimhc.psm_container import PsmContainer
-
-logger = logging.getLogger(__name__)
-
-
-
-[docs] -class OverlappingPeptideFeatureGenerator(BaseFeatureGenerator): - """ - Generates features based on peptide sequence overlaps using the Overlap-Layout-Consensus (OLC) algorithm. - - This generator constructs an overlap graph of peptides, removes transitive edges, simplifies the graph to contigs, - and computes features such as the number of overlaps, log-transformed overlap counts, overlap ranks, and contig lengths. - It also filters out peptides with low entropy or outlier lengths before processing. - Additionally, it records detailed information about brother peptides and contigs, accessible via the get_all_data method. - - Parameters - ---------- - peptides : list of str - List of peptide sequences. - min_overlap_length : int, optional - Minimum required overlap length for peptides to be considered overlapping. Default is 6. - min_length : int, optional - Minimum peptide length to include in processing. Default is 7. - max_length : int, optional - Maximum peptide length to include in processing. Default is 60. - min_entropy : float, optional - Minimum Shannon entropy for peptides to include in processing. Default is 0. - fill_missing : str, optional - Method to fill missing values for filtered peptides. Options are 'median' or 'zero'. Default is 'median'. - remove_pre_nxt_aa : bool, optional - Whether to remove the preceding and following amino acids from peptides. Default is False. - remove_modification : bool, optional - Whether to remove modifications from peptides. Default is True. - - Attributes - ---------- - original_peptides : list of str - Original list of peptide sequences. - min_overlap_length : int - Minimum required overlap length. - min_length : int - Minimum peptide length. - max_length : int - Maximum peptide length. - min_entropy : float - Minimum Shannon entropy. - fill_missing : str - Method to fill missing values. - remove_pre_nxt_aa : bool - Whether to remove preceding and following amino acids. - remove_modification : bool - Whether to remove modifications. - filtered_peptides : list of str - List of peptides after filtering. - filtered_indices : list of int - Indices of filtered peptides. - peptide_to_index : dict of str to int - Mapping of peptides to their indices. - overlap_data : pd.DataFrame - DataFrame containing overlap data. - peptide_to_contig : dict of str to int - Mapping of peptides to their contig indices. - assembled_contigs : list of dict - List of assembled contigs. - full_data : pd.DataFrame - Full data including brother peptides and contig information. - _overlap_graph : nx.DiGraph - Overlap graph. - _simplified_graph : nx.DiGraph - Simplified graph with transitive edges removed. - - Notes - ----- - Key Data Structures: - 1. contigs: List[List[str]] - - Represents non-branching paths in the overlap graph - - Each inner list contains peptide sequences that form a continuous chain - - Example: [['PEPTIDE1', 'PEPTIDE2'], ['PEPTIDE3']] - - 2. assembled_contigs: List[Dict] - - Contains the assembled sequences and their constituent peptides - - Each dictionary has two keys: - 'sequence': The merged/assembled sequence of overlapping peptides - 'peptides': List of peptides that were used to build this contig - - Example: [ - { - 'sequence': 'LONGPEPTIDESEQUENCE', - 'peptides': ['LONGPEP', 'PEPTIDE', 'SEQUENCE'] - }, - { - 'sequence': 'SINGLEPEPTIDE', - 'peptides': ['SINGLEPEPTIDE'] - } - ] - - 3. peptide_to_contig: Dict[str, int] - - Maps each peptide to its contig index in assembled_contigs - - Key: peptide sequence - - Value: index of the contig containing this peptide - - Example: { - 'LONGPEP': 0, - 'PEPTIDE': 0, - 'SEQUENCE': 0, - 'SINGLEPEPTIDE': 1 - } - - 4. overlap_graph (_overlap_graph): nx.DiGraph - - Directed graph representing all possible overlaps between peptides - - Nodes: peptide sequences - - Edges: overlaps between peptides - - Edge weights: length of overlap - - 5. simplified_graph (_simplified_graph): nx.DiGraph - - Simplified version of overlap_graph with transitive edges removed - - Used for final contig assembly - - More efficient representation of essential overlaps - """ - - def __init__( - self, - peptides: List[str], - min_overlap_length: int = 6, - min_length: int = 7, - max_length: int = 60, - min_entropy: float = 0, - fill_missing: str = "median", # 'median' or 'zero' - remove_pre_nxt_aa: bool = False, - remove_modification: bool = True, - *args, - **kwargs, - ): - self.original_peptides = peptides - self.min_overlap_length = min_overlap_length - self.min_length = min_length - self.max_length = max_length - self.min_entropy = min_entropy - self.fill_missing = fill_missing.lower() - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.remove_modification = remove_modification - self.filtered_peptides = [] - self.filtered_indices = [] - self.peptide_to_index = {} - self.overlap_data = None - self.peptide_to_contig = {} - self.assembled_contigs = [] - self.full_data = None - self._overlap_graph = None - self._simplified_graph = None - logger.info( - f"Initialized OverlappingPeptideFeatureGenerator with {len(peptides)} peptides and minimum overlap length: {min_overlap_length}" - ) - logger.info( - f"remove_pre_nxt_aa: {remove_pre_nxt_aa}, remove_modification: {remove_modification}" - ) - logger.info( - f"Peptide filtering parameters - min_length: {min_length}, max_length: {max_length}, min_entropy: {min_entropy}" - ) - - @property - def id_column(self) -> List[str]: - """ - Returns a list of input columns required for the feature generator. - - Returns: - List[str]: List of input columns. - """ - return ["Peptide"] - - @property - def feature_columns(self) -> List[str]: - """Returns the feature column names.""" - """ - return ['contig_member_count', 'log_contig_member_count', 'contig_member_rank', 'log_contig_member_rank', - 'contig_seq_length_diff', 'contig_length', 'contig_extension_ratio'] - """ - return [ - "contig_member_count", - "contig_extension_ratio", - "contig_member_rank", - "contig_length", - ] - - @property - def overlap_graph(self) -> nx.DiGraph: - """Returns the overlap graph.""" - return self._overlap_graph - - @property - def simplified_graph(self) -> nx.DiGraph: - """Returns the layout graph.""" - return self._simplified_graph - - @property - def contigs(self) -> List[Dict]: - """Returns the assembled contigs.""" - return self.assembled_contigs - -
-[docs] - def _shannon_entropy(self, sequence: str) -> float: - """ - Calculate the Shannon entropy of a peptide sequence. - - Parameters: - sequence (str): Peptide sequence. - - Returns: - float: Shannon entropy value. - """ - bases = list(set(sequence)) - freq_list = [sequence.count(base) / len(sequence) for base in bases] - return entropy(freq_list, base=2)
- - - def _preprocess_peptides(self, peptide: str) -> str: - if self.remove_pre_nxt_aa: - peptide = utils.remove_pre_and_nxt_aa(peptide) - if self.remove_modification: - peptide = utils.remove_modifications(peptide) - # U -> C - peptide = peptide.replace("U", "C") - return peptide - -
-[docs] - def _filter_peptides(self, peptides: List[str]) -> List[str]: - """ - Filter out peptides based on length and entropy. - - Parameters: - peptides (List[str]): List of peptide sequences. - - Returns: - List[str]: Filtered list of peptide sequences. - """ - filtered_peptides = [] - for peptide in peptides: - if len(peptide) < self.min_length or len(peptide) > self.max_length: - continue - entropy_val = self._shannon_entropy(peptide) - if entropy_val < self.min_entropy: - continue - filtered_peptides.append(peptide) - logger.info( - f"Filtered out {len(peptides) - len(filtered_peptides)} peptides based on length and entropy." - ) - logger.info(f"Remaining peptides: {len(filtered_peptides)}") - return filtered_peptides
- - -
-[docs] - def _construct_prefix_index( - self, peptides: List[str], min_overlap_length: int - ) -> Dict[str, List[int]]: - """ - Construct an index of prefixes for all peptides. - - Parameters: - peptides (List[str]): List of peptide sequences. - - Returns: - Dict[str, List[int]]: Dictionary mapping prefixes to list of peptide indices. - """ - prefix_index = defaultdict(list) - for idx, seq in enumerate(peptides): - seq_len = len(seq) - # Store prefixes of length from min_overlap_length up to seq_len - for i in range(min_overlap_length, seq_len + 1): - prefix = seq[:i] - prefix_index[prefix].append(idx) - return prefix_index
- - -
-[docs] - def _build_overlap_graph( - self, peptides: List[str], prefix_index: Dict[str, List[int]] - ) -> nx.DiGraph: - """ - Build the overlap graph from the list of peptides. - - Parameters: - peptides (List[str]): List of peptide sequences. - prefix_index (Dict[str, List[int]]): Index of prefixes. - - Returns: - nx.DiGraph: Overlap graph. - """ - G = nx.DiGraph() - for idx, peptide in enumerate(peptides): - seq_len = len(peptide) - G.add_node(peptide) - # Iterate over possible suffix lengths - for i in range(self.min_overlap_length, seq_len): - suffix = peptide[-i:] - if suffix in prefix_index: - for matching_idx in prefix_index[suffix]: - if matching_idx != idx: - matching_peptide = peptides[matching_idx] - overlap_length = len(suffix) - # Ensure the overlap is the maximal possible - existing_weight = ( - G[peptide][matching_peptide]["weight"] - if G.has_edge(peptide, matching_peptide) - else 0 - ) - if overlap_length > existing_weight: - G.add_edge( - peptide, matching_peptide, weight=overlap_length - ) - # Handle the case where the entire peptide matches the prefix of another peptide - suffix = peptide # Full peptide as suffix - if suffix in prefix_index: - for matching_idx in prefix_index[suffix]: - if matching_idx != idx: - matching_peptide = peptides[matching_idx] - G.add_edge(peptide, matching_peptide, weight=seq_len) - return G
- - -
-[docs] - def _remove_transitive_edges(self, G: nx.DiGraph) -> nx.DiGraph: - """ - Remove transitive edges from the overlap graph G. - - Parameters: - G (nx.DiGraph): Overlap graph. - - Returns: - nx.DiGraph: Simplified graph with transitive edges removed. - """ - logger.info("Removing transitive edges from the overlap graph.") - - ## if A->B->C, A->C, then remove A->C - to_remove = [] - for u in G: - for v in G.successors(u): - for w in G.successors(v): - if G.has_edge(u, w): - to_remove.append((u, w)) - G.remove_edges_from(to_remove) - - to_remove = [] - for u in G: - for v in G.successors(u): - for w in G.successors(v): - for x in G.successors(w): - if G.has_edge(u, x): - to_remove.append((u, x)) - G.remove_edges_from(to_remove) - - return G
- - -
-[docs] - def _simplify_graph_to_contigs(self, G: nx.DiGraph) -> List[List[str]]: - """ - Simplify the graph by finding non-branching paths (contigs). - - Parameters: - G (nx.DiGraph): Overlap graph. - - Returns: - List[List[str]]: List of contigs, each contig is a list of peptide sequences. - """ - logger.info("Simplifying graph to contigs (non-branching paths).") - contigs = [] - visited = set() - - for node in G.nodes(): - # Check if node is a potential starting point of a contig - if G.in_degree(node) != 1 or G.out_degree(node) != 1: - if node not in visited: - contig = [node] - visited.add(node) - # Extend contig forward - current_node = node - while G.out_degree(current_node) == 1: - successor = next(G.successors(current_node)) - if G.in_degree(successor) == 1 and successor not in visited: - contig.append(successor) - visited.add(successor) - current_node = successor - else: - break - contigs.append(contig) - - logger.info(f"Found {len(contigs)} contigs.") - return contigs
- - -
-[docs] - def _assemble_contigs(self, contigs: List[List[str]], G: nx.DiGraph) -> List[Dict]: - """ - Assemble sequences for each contig. - - Parameters: - contigs (List[List[str]]): List of contigs. - - Returns: - List[Dict]: List of assembled contigs with sequence and peptides. - """ - logger.info("Assembling contigs from peptides.") - assembled_contigs = [] - for contig in contigs: - if len(contig) == 1: - # Single node contig - assembled_seq = contig[0] - else: - assembled_seq = contig[0] - for i in range(1, len(contig)): - # Get the overlap length between consecutive peptides - overlap_length = G[contig[i - 1]][contig[i]]["weight"] - # Append non-overlapping part of the next peptide - assembled_seq += contig[i][overlap_length:] - assembled_contigs.append({"sequence": assembled_seq, "peptides": contig}) - return assembled_contigs
- - -
-[docs] - def _map_peptides_to_contigs(self, assembled_contigs: List[Dict]): - """ - Map each peptide to its contig. - - Parameters: - assembled_contigs (List[Dict]): List of assembled contigs. - """ - logger.info("Mapping peptides to contigs.") - peptide_to_contig = {} - for idx, contig in enumerate(assembled_contigs): - peptides_in_contig = contig["peptides"] - for peptide in peptides_in_contig: - peptide_to_contig[peptide] = idx - return peptide_to_contig
- - -
-[docs] - def _remove_redundant_peptides( - self, peptides: List[str] - ) -> Tuple[List[str], Dict[str, str]]: - """ - Remove peptides that are fully contained in other peptides. - - Parameters: - peptides (List[str]): List of peptide sequences. - - Returns: - accepted_peptides (List[str]): List of accepted peptides not redundant (largest container peptides). - redundant_mapping (Dict[str, str]): Mapping of redundant peptide to its largest container peptide. - """ - sorted_peptides = sorted(peptides, key=len, reverse=True) - min_pep_len = len(sorted_peptides[-1]) - peptides_set = set(sorted_peptides) - accepted_set = set() - redundant_mapping = {} - for pep in sorted_peptides: - if pep not in peptides_set: - continue - if pep in accepted_set: - continue - accepted_set.add(pep) - pep_len = len(pep) - for L in range(min_pep_len, pep_len + 1): - for i in range(0, pep_len - L + 1): - sub_pep = pep[i : i + L] - if sub_pep == pep: - continue - if sub_pep in peptides_set: - redundant_mapping[sub_pep] = pep - peptides_set.remove(sub_pep) - - logger.info(f"Remove {len(redundant_mapping)} redundant peptides.") - logger.info(f"Accepted {len(accepted_set)} non-redundant peptides.") - return list(accepted_set), redundant_mapping
- - -
-[docs] - def _build_full_contig_map(self, peptides: List[str]) -> Dict[int, List[str]]: - """ - Build a mapping from contig index to list of peptides (both accepted and redundant). - - Parameters: - peptides (List[str]): Original list of peptides. - - Returns: - Dict[int, List[str]]: Mapping from contig index to list of peptides. - """ - full_contig_map = defaultdict(list) - for pep in peptides: - contig_idx = self.peptide_to_contig.get(pep, None) - if contig_idx is not None: - full_contig_map[contig_idx].append(pep) - return full_contig_map
- - -
-[docs] - def _calculate_overlap_contig_features(self, peptides: List[str]) -> pd.DataFrame: - """ - Calculate overlap and contig related features for peptides. - - This method computes the overlap graph, simplifies it to contigs, assembles contigs, - and generates features for each peptide. It also handles redundant peptides by mapping them - to their container peptides. - - Parameters: - peptides (List[str]): List of peptide sequences. - - Returns: - pd.DataFrame: DataFrame containing the computed features. - """ - accepted_peptides, redundant_mapping = self._remove_redundant_peptides(peptides) - - logger.info("Constructing prefix index...") - prefix_index = self._construct_prefix_index( - accepted_peptides, self.min_overlap_length - ) - - logger.info("Building overlap graph...") - self._overlap_graph = self._build_overlap_graph(accepted_peptides, prefix_index) - - logger.info( - f"Overlap graph has {self._overlap_graph.number_of_nodes()} nodes and {self._overlap_graph.number_of_edges()} edges." - ) - self._simplified_graph = self._remove_transitive_edges(self._overlap_graph) - - logger.info( - f"Simplified graph has {self._simplified_graph.number_of_nodes()} nodes and {self._simplified_graph.number_of_edges()} edges." - ) - contigs = self._simplify_graph_to_contigs(self._simplified_graph) - - logger.info(f"Found {len(contigs)} contigs.") - self.assembled_contigs = self._assemble_contigs(contigs, self._simplified_graph) - self.peptide_to_contig = self._map_peptides_to_contigs(self.assembled_contigs) - - # Map redundant peptides to their container peptides - for redundant_peptide, container_peptide in redundant_mapping.items(): - if container_peptide not in self.peptide_to_contig: - logger.debug( - f"Container peptide {container_peptide} not found in contigs." - ) - logger.debug( - f"This may occur if the container peptide is a branching node in the overlap graph." - ) - logger.debug(f"Assigning {container_peptide} to its own contig.") - - new_contig_idx = len(self.assembled_contigs) - new_contig = { - "sequence": container_peptide, - "peptides": [container_peptide], - "full_contig_peptides": [container_peptide], - } - self.assembled_contigs.append(new_contig) - self.peptide_to_contig[container_peptide] = new_contig_idx - - self.peptide_to_contig[redundant_peptide] = self.peptide_to_contig[ - container_peptide - ] - - # Build a mapping from contig index to list of peptides (both accepted and redundant) - full_contig_map = self._build_full_contig_map(peptides) - - for contig_index, full_peptides in full_contig_map.items(): - self.assembled_contigs[contig_index]["full_contig_peptides"] = full_peptides - - # Compute features for each peptide in the filtered list - feature_list = [] - for pep in peptides: - contig_idx = self.peptide_to_contig.get(pep, None) - if contig_idx is not None: - full_count = len(full_contig_map[contig_idx]) - contig_member_count = full_count - contig_length = len(self.assembled_contigs[contig_idx]["sequence"]) - else: - contig_member_count = 0 - contig_length = len(pep) - feature_list.append( - { - "clean_peptide": pep, - "contig_member_count": contig_member_count, - "contig_length": contig_length, - } - ) - - features_df = pd.DataFrame(feature_list) - features_df["log_contig_member_count"] = features_df[ - "contig_member_count" - ].apply(lambda x: np.log(x + 1e-6)) - features_df["contig_member_rank"] = features_df["contig_member_count"].rank( - method="min", ascending=False - ) - features_df["log_contig_member_rank"] = features_df["contig_member_rank"].apply( - lambda x: np.log(x + 1e-6) - ) - features_df["contig_seq_length_diff"] = features_df[ - "contig_length" - ] - features_df["clean_peptide"].apply(len) - features_df["contig_extension_ratio"] = features_df[ - "contig_seq_length_diff" - ] / features_df["clean_peptide"].apply(len) - - return features_df
- - -
-[docs] - def _integrate_overlap_features(self) -> pd.DataFrame: - """ - Compute the features for each peptide, ensuring output aligns with input. - - This method preprocesses and filters peptides, calculates overlap and contig features, - maps them back to the original peptides, and fills missing values. - - Returns: - pd.DataFrame: DataFrame containing features for each peptide. - """ - if self.overlap_data is None: - # 1. Preprocess and filter peptides - self.overlap_data = pd.DataFrame( - self.original_peptides, columns=["Peptide"] - ) - self.overlap_data["clean_peptide"] = self.overlap_data["Peptide"].apply( - self._preprocess_peptides - ) - self.filtered_peptides = self._filter_peptides( - self.overlap_data["clean_peptide"].unique().tolist() - ) - - # 2. Compute overlaps and features for filtered peptides - features_df = self._calculate_overlap_contig_features( - self.filtered_peptides - ) - - # 3. Map features back to the original peptides - logger.info("Mapping features back to original peptides.") - self.overlap_data = self.overlap_data.merge( - features_df, on="clean_peptide", how="left" - ) - - # 4. Handle missing features for peptides that were filtered out - missing_counts = self.overlap_data["contig_member_count"].isna().sum() - logger.info( - f"Number of peptides with missing features (filtered out): {missing_counts}" - ) - if self.fill_missing == "median": - logger.info("Filling missing values with median.") - median_values = { - "contig_member_count": self.overlap_data[ - "contig_member_count" - ].median(), - "log_contig_member_count": self.overlap_data[ - "log_contig_member_count" - ].median(), - "contig_member_rank": self.overlap_data[ - "contig_member_rank" - ].median(), - "log_contig_member_rank": self.overlap_data[ - "log_contig_member_rank" - ].median(), - "contig_length": self.overlap_data["contig_length"].median(), - "contig_seq_length_diff": self.overlap_data[ - "contig_seq_length_diff" - ].median(), - "contig_extension_ratio": self.overlap_data[ - "contig_extension_ratio" - ].median(), - } - self.overlap_data.fillna(value=median_values, inplace=True) - elif self.fill_missing == "zero": - logger.info("Filling missing values with zero.") - self.overlap_data.fillna(value=0, inplace=True) - else: - logger.warning( - f"Invalid fill_missing option '{self.fill_missing}'. Defaulting to zero." - ) - self.overlap_data.fillna(value=0, inplace=True) - logger.info("Feature computation completed.") - else: - logger.info("Features have already been computed. Skipping recomputation.") - return self.overlap_data
- - -
-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Generates features for peptide overlaps, including the count of overlapping peptides, contig length, - and log-transformed counts and ranks. - - Returns: - pd.DataFrame: DataFrame containing the features. - """ - features_df = self._integrate_overlap_features() - features_df = features_df[["Peptide"] + self.feature_columns] - logger.info(f"Generated overlap features for {len(features_df)} peptides.") - return features_df
- - -
-[docs] - def get_full_data(self) -> pd.DataFrame: - """ - Returns the full data including brother peptides and contig information for each peptide. - In the output, the lists of contig peptides and brother peptides include redundant peptides, - so that their counts match the corresponding peptide and contig_member_count. - - Returns: - pd.DataFrame: DataFrame containing peptides and their brother peptides and contigs. - """ - self._integrate_overlap_features() - if self.full_data is not None: - logger.info("Full data has already been computed. Returning cached data.") - return self.full_data - data_list = [] - - for peptide in tqdm(self.filtered_peptides): - contig_idx = self.peptide_to_contig.get(peptide, None) - if contig_idx is not None: - contig_info = self.assembled_contigs[contig_idx] - # Use full contig peptides (including redundant ones) if available - full_peptides = contig_info.get( - "full_contig_peptides", contig_info["peptides"] - ) - brother_peptides = [p for p in full_peptides if p != peptide] - data_list.append( - { - "clean_peptide": peptide, - "BrotherPeptides": brother_peptides, - "ContigSequence": contig_info["sequence"], - "ContigPeptides": full_peptides, - } - ) - - full_data_df = pd.DataFrame(data_list) - self.full_data = self.overlap_data.merge( - full_data_df, on="clean_peptide", how="left" - ) - return self.full_data
-
- - - -''' -# TODO: test - -def assign_brother_aggregated_feature( - psms: PsmContainer, - feature_columns: Union[str, List[str]], - overlapping_source: str, - source_name: str = 'OverlappingGroupFeatures' -) -> None: - """ - Assign aggregated features based on brother peptides to the PSMs. - - For PSMs with the same ContigSequence (brother peptides), compute the mean of specified features - and assign these aggregated features back to each PSM in the group. - If a PSM does not have a ContigSequence (no brothers), its new features will be set to the original values. - - Metadata in the PSM container: - { - "source_name": { - "metadata_field_1": "value1", - "metadata_field_2": "value2" - } - } - - Parameters: - psms (PsmContainer): PSM container containing the peptides and features. - feature_columns (Union[str, List[str]]): Name of the feature column(s) to aggregate. - overlapping_source (str): Source name of the overlapping peptide features. - source_name (str): Name of the new feature source. - - Returns: - None - """ - if isinstance(feature_columns, str): - feature_columns = [feature_columns] - psms_df = psms.psms - - if psms.metadata_column is None: - raise ValueError("The PSMs do not contain metadata.") - metadata = psms_df[psms.metadata_column] - print(metadata) - - - def get_overlapping_data(x): - try: - return x.get(overlapping_source, {}) - except AttributeError: - logger.error(f"Metadata for PSM {x} is not a dictionary.") - return {} - - def get_contig_sequence(x): - try: - return x.get('ContigSequence', None) - except AttributeError: - logger.error(f"Invalid metadata for PSM {x}.") - return None - - overlapping_data = metadata.apply(get_overlapping_data) - contig_sequences = overlapping_data.apply(get_contig_sequence) - print(overlapping_data) - print(contig_sequences) - - psms_df['ContigSequence'] = contig_sequences - - for feature in feature_columns: - if feature not in psms_df.columns: - raise ValueError(f"Feature column '{feature}' not found in PSMs.") - - grouped_mean = psms_df.groupby('ContigSequence')[feature_columns].mean().reset_index() - #grouped_sum = psms_df.groupby('ContigSequence')[feature_columns].sum().reset_index() - - """ - grouped = grouped_mean.merge(grouped_sum, - on='ContigSequence', - suffixes=('_brother_mean', '_brother_sum')) - """ - psms_with_agg = psms_df.merge(grouped_mean, - on='ContigSequence', - how='left', - suffixes=('', '_brother_mean')) - - - # use the original feature values if the aggregated values are missing - for feature in feature_columns: - mean_feature = feature + '_brother_mean' - sum_feature = feature + '_brother_sum' - psms_with_agg[mean_feature].fillna(psms_with_agg[feature], inplace=True) - psms_with_agg[sum_feature].fillna(psms_with_agg[feature], inplace=True) - - - agg_feature_columns = [] - for feature in feature_columns: - mean_feature = feature + '_brother_mean' - sum_feature = feature + '_brother_sum' - agg_feature_columns.append(mean_feature) - agg_feature_columns.append(sum_feature) - - new_features_df = psms_with_agg[agg_feature_columns] - new_features_df.columns = agg_feature_columns - - psms.add_features_by_index(new_features_df, source=source_name) - - -''' - - -
-[docs] -def assign_brother_aggregated_feature( - psms: PsmContainer, - feature_columns: Union[str, List[str]], - overlapping_source: str, - source_name: str = "OverlappingGroupFeatures", -) -> None: - """ - Assign aggregated features based on brother peptides to the PSMs. - - For PSMs with the same ContigSequence (brother peptides), compute the mean of specified features - and assign these aggregated features back to each PSM in the group. Additionally, compute - the sum as mean * (contig_member_count + 1). If a PSM does not have a ContigSequence (no brothers), - its new features will be set to the original values. - - Parameters: - psms (PsmContainer): PSM container containing the peptides and features. - feature_columns (Union[str, List[str]]): Name of the feature column(s) to aggregate. - overlapping_source (str): Source name of the overlapping peptide features. - source_name (str): Name of the new feature source. - - Returns: - None - """ - if isinstance(feature_columns, str): - feature_columns = [feature_columns] - psms_df = psms.psms - - if psms.metadata_column is None: - raise ValueError("The PSMs do not contain metadata.") - metadata = psms_df[psms.metadata_column] - - def get_overlapping_data(x): - if isinstance(x, dict): - return x.get(overlapping_source, {}) - else: - logger.warning(f"Invalid metadata entry: {x}") - return {} - - overlapping_data = metadata.apply(get_overlapping_data) - - def get_contig_sequence(x): - if isinstance(x, dict): - return x.get("ContigSequence", None) - else: - logger.warning(f"Invalid overlapping data entry: {x}") - return None - - contig_sequences = overlapping_data.apply(get_contig_sequence) - - psms_df["ContigSequence"] = contig_sequences - - if "contig_member_count" not in psms_df.columns: - raise ValueError("'contig_member_count' column not found in PSMs.") - - missing_features = [ - feature for feature in feature_columns if feature not in psms_df.columns - ] - if missing_features: - raise ValueError(f"Feature columns not found in PSMs: {missing_features}") - - grouped_mean = ( - psms_df.groupby("ContigSequence")[feature_columns].mean().reset_index() - ) - grouped_mean = grouped_mean.rename( - columns={feature: f"{feature}_contig_avg" for feature in feature_columns} - ) - - psms_with_agg = psms_df.merge(grouped_mean, on="ContigSequence", how="left") - - for feature in feature_columns: - mean_feature = f"{feature}_contig_avg" - sum_feature = f"{feature}_contig_sum" - psms_with_agg["contig_member_count"] = psms_with_agg[ - "contig_member_count" - ].fillna(0) - psms_with_agg[sum_feature] = psms_with_agg[mean_feature] * ( - psms_with_agg["contig_member_count"] - ) - psms_with_agg[sum_feature].fillna(psms_with_agg[feature], inplace=True) - - for feature in feature_columns: - mean_feature = f"{feature}_contig_avg" - psms_with_agg[mean_feature].fillna(psms_with_agg[feature], inplace=True) - - agg_feature_columns = [f"{feature}_contig_avg" for feature in feature_columns] + [ - f"{feature}_contig_sum" for feature in feature_columns - ] - - new_features_df = psms_with_agg[agg_feature_columns] - - psms.add_features_by_index(features_df=new_features_df, source=source_name)
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/feature_generator/spectra_similarity.html b/docs/source/_build/html/_modules/optimhc/feature_generator/spectra_similarity.html deleted file mode 100644 index 4e11b99..0000000 --- a/docs/source/_build/html/_modules/optimhc/feature_generator/spectra_similarity.html +++ /dev/null @@ -1,1355 +0,0 @@ - - - - - - - - optimhc.feature_generator.spectra_similarity — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.feature_generator.spectra_similarity

-# feature_generator/spectra_similarity.py
-
-import logging
-import pandas as pd
-import numpy as np
-from typing import List, Dict, Tuple, Union, Optional
-import os
-from scipy.stats import pearsonr, spearmanr
-from scipy.spatial.distance import cosine
-from optimhc.feature_generator.base_feature_generator import BaseFeatureGenerator
-from optimhc import utils
-from optimhc.parser import extract_mzml_data
-from koinapy import Koina
-
-logger = logging.getLogger(__name__)
-
-
-
-[docs] -class SpectraSimilarityFeatureGenerator(BaseFeatureGenerator): - """ - Feature generator for calculating similarity between experimental and predicted spectra. - - This class works through the following steps: - 1. Extract experimental spectral data from mzML files - 2. Use Koina for theoretical spectra prediction - 3. Align experimental and predicted spectra - 4. Calculate similarity metrics as features - - Parameters: - peptides (List[str]): List of peptide sequences - charges (List[int]): List of charge states - scan_ids (List[int]): List of scan IDs - mz_file_paths (List[str]): List of mzML file paths - model_type (str): Prediction model type, either "HCD" or "CID" - collision_energies (List[float]): List of collision energies, required when model_type is "HCD" - remove_pre_nxt_aa (bool): Whether to remove preceding and next amino acids, default is True - remove_modification (bool): Whether to remove modifications, default is True - url (str): Koina server URL, default is "koina.wilhelmlab.org:443" - top_n (int): Number of top peaks to use for alignment, default is 12 - tolerance_ppm (float): Mass tolerance for alignment in ppm, default is 20 - """ - - def __init__( - self, - spectrum_ids: List[str], - peptides: List[str], - charges: List[int], - scan_ids: List[int], - mz_file_paths: List[str], - model_type: str, - collision_energies: List[float] = None, - instruments: List[str] = None, - fragmentation_types: List[str] = None, - remove_pre_nxt_aa: bool = False, - mod_dict: Optional[Dict[str, str]] = None, - url: str = "koina.wilhelmlab.org:443", - top_n: int = 36, - tolerance_ppm: float = 20, - ): - self.spectrum_ids = spectrum_ids - self.peptides = peptides - self.charges = charges - self.scan_ids = scan_ids - self.mz_file_paths = mz_file_paths - self.model_type = model_type - self.collision_energies = collision_energies - self.instruments = instruments - self.fragmentation_types = fragmentation_types - self.remove_pre_nxt_aa = remove_pre_nxt_aa - self.mod_dict = mod_dict - self.url = url - self.top_n = top_n - self.tolerance_ppm = tolerance_ppm - self.results = None - self._raw_predictions = None - - logger.info( - f"Initializing SpectraSimilarityFeatureGenerator with {len(peptides)} PSMs" - ) - logger.info(f"Using model: {self.model_type}") - - self.df = pd.DataFrame( - { - "spectrum_id": self.spectrum_ids, - "scan": self.scan_ids, - "peptide": self.peptides, - "charge": self.charges, - "mz_file_path": self.mz_file_paths, - } - ) - - self.df["processed_peptide"] = self.df["peptide"].apply( - self._preprocess_peptide - ) - logger.info( - f"Recevied {len(self.df)} PSMs for spectral similarity feature generation" - ) - - @property - def id_column(self) -> List[str]: - """ - Returns a list of input columns required for the feature generator. - """ - return ["spectrum_id", "peptide", "charge"] - - @property - def feature_columns(sself) -> List[str]: - """ - Returns a list of feature columns generated by the feature generator. - """ - return [ - "spectral_angle_similarity", - "cosine_similarity", - "pearson_correlation", - "spearman_correlation", - "mean_squared_error", - "unweighted_entropy_similarity", - "predicted_seen_nonzero", - "predicted_not_seen", - ] - -
-[docs] - def input_df(self) -> pd.DataFrame: - """ - Return the generated features as a DataFrame. - - Returns: - pd.DataFrame: DataFrame containing the generated features - """ - return self.df
- - -
-[docs] - def _preprocess_peptide(self, peptide: str) -> str: - """ - Preprocess peptide sequence. - - As Prosit does not support non-standard amino acid 'U', we replace it with 'C'. - - Parameters - ---------- - peptide : str - Original peptide sequence. - - Returns - ------- - str - Processed peptide sequence. - - Notes - ----- - This is nonsense when it comes to spectral prediction, but we need to keep it - for compatibility with Koina. In the future, this should be prohibited at the input level. - """ - processed_peptide = peptide - - if self.remove_pre_nxt_aa: - processed_peptide = utils.remove_pre_and_nxt_aa(processed_peptide) - - if self.mod_dict is None: - processed_peptide = utils.remove_modifications(processed_peptide) - else: - for mod, replacement in self.mod_dict.items(): - processed_peptide = processed_peptide.replace(mod, replacement) - - # Replace non-standard amino acid 'U' with 'C'. - # This is nosense when it comes to spectral prediction. - # But we need to keep it for compatibility with Koina. - # In the future, this should be prohibited at the input level. - if "U" in utils.remove_modifications(processed_peptide): - logger.warning( - f"Peptide sequence contains non-standard amino acid 'U': {processed_peptide}. Replacing with 'C'." - ) - # Replace 'U' with 'C' - processed_peptide = processed_peptide.replace("U", "C") - - return processed_peptide
- - -
-[docs] - def _extract_experimental_spectra(self) -> pd.DataFrame: - """ - Extract experimental spectral data from mzML files. - - Returns - ------- - pd.DataFrame - DataFrame containing experimental spectral data. - - Notes - ----- - The method groups scan IDs by file path for efficiency and extracts - spectral data from each mzML file. The resulting DataFrame contains - m/z values, intensities, and associated metadata for each spectrum. - """ - logger.info("Extracting experimental spectral data...") - - # Group scan IDs by file path for efficiency - file_to_scans = {} - for i, row in self.df.iterrows(): - scan_id = row["scan"] - file_path = row["mz_file_path"] - if file_path not in file_to_scans: - file_to_scans[file_path] = [] - file_to_scans[file_path].append(scan_id) - - exp_spectra_dfs = [] - for file_path, scan_ids in file_to_scans.items(): - logger.info(f"Extracting {len(scan_ids)} scans from {file_path}") - spectra_df = extract_mzml_data(file_path, scan_ids) - spectra_df["mz_file_path"] = file_path - exp_spectra_dfs.append(spectra_df) - - # Merge spectral data from all files - if exp_spectra_dfs: - exp_spectra_df = pd.concat(exp_spectra_dfs, ignore_index=True) - logger.info( - f"Successfully extracted {len(exp_spectra_df)} experimental spectra" - ) - return exp_spectra_df - else: - logger.warning("No experimental spectral data found") - return pd.DataFrame()
- - -
-[docs] - def _predict_theoretical_spectra( - self, processed_peptides: List[str], charges: List[int] - ) -> pd.DataFrame: - """ - Use Koina to predict theoretical spectra. - - Parameters - ---------- - processed_peptides : list of str - List of preprocessed peptide sequences. - charges : list of int - List of charge states. - - Returns - ------- - pd.DataFrame - DataFrame containing predicted spectral data. - - Raises - ------ - Exception - If there is an error during Koina prediction. - - Notes - ----- - The method uses Koina to predict theoretical spectra for each peptide. - For AlphaPeptDeep_ms2_generic model, inputs are split into batches - grouped by peptide length for prediction. - """ - logger.info(f"Predicting theoretical spectra using {self.model_type}...") - - inputs = pd.DataFrame() - inputs["peptide_sequences"] = np.array(processed_peptides) - inputs["precursor_charges"] = np.array(charges) - - if self.collision_energies is not None: - inputs["collision_energies"] = np.array(self.collision_energies) - - if self.instruments is not None: - inputs["instrument_types"] = np.array(self.instruments) - - if self.fragmentation_types is not None: - inputs["fragmentation_types"] = np.array(self.fragmentation_types) - - model = Koina(self.model_type, self.url) - - try: - predictions = model.predict(inputs) - except Exception as e: - logger.error(f"Error during Koina prediction: {e}") - logger.error("Koina prediction failed. Please check:") - logger.error("- Input parameters compatibility") - logger.error("- Supported modifications") - logger.error("- Peptide length limits") - logger.error(f"Details at: https://koina.proteomicsdb.org/") - - if self.model_type == "AlphaPeptDeep_ms2_generic": - logger.info( - "Splitting inputs into batches grouped by peptide length for prediction..." - ) - import re - - # Compute peptide length by removing modifications in square brackets. - inputs["peptide_length"] = inputs["peptide_sequences"].apply( - lambda x: len(re.sub(r"\[.*?\]", "", x)) - ) - - predictions_batches = [] - # Group the DataFrame by calculated peptide length. Each group is submitted as one batch. - for peptide_length, group in inputs.groupby("peptide_length"): - logger.info( - f"Processing {len(group)} entries for peptide length {peptide_length}." - ) - try: - batch_predictions = model.predict(group) - predictions_batches.append(batch_predictions) - except Exception as batch_error: - logger.error( - f"Error during Koina prediction for batch with peptide length {peptide_length}: {batch_error}" - ) - logger.error(f"Batch data:\n{group}") - raise - predictions = pd.concat(predictions_batches, ignore_index=True) - else: - raise ValueError(f"Unsupported model type: {self.model_type}") - - # Save the raw prediction results - self._raw_predictions = predictions.copy() - - # Convert prediction results to a suitable format - pred_df = predictions.copy() - pred_df.rename( - columns={ - "peptide_sequences": "processed_peptide", - "precursor_charges": "charge", - "intensities": "pred_intensity", - "mz": "pred_mz", - }, - inplace=True, - ) - - # Group by peptide and charge, convert predicted mz and intensity to lists - grouped_df = ( - pred_df.groupby(["processed_peptide", "charge"]) - .agg({"pred_intensity": list, "pred_mz": list, "annotation": list}) - .reset_index() - ) - - logger.info(f"Successfully predicted {len(grouped_df)} theoretical spectra") - return grouped_df
- - - @property - def raw_predictions(self) -> pd.DataFrame: - """ - Returns the raw prediction results from Koina. - - Returns: - pd.DataFrame: Raw prediction results DataFrame - """ - if self._raw_predictions is None: - if self.results is None: - self.results = self._generate_features() - return self._raw_predictions - -
-[docs] - def get_raw_predictions(self) -> pd.DataFrame: - """ - Get the raw prediction results DataFrame from Koina. - - Returns: - pd.DataFrame: Raw prediction results DataFrame - """ - return self.raw_predictions
- - -
-[docs] - def save_raw_predictions(self, file_path: str, **kwargs) -> None: - """ - Save the raw prediction results to a file. - - Parameters: - file_path (str): Path to save the file - **kwargs: Other parameters passed to pandas.DataFrame.to_csv - """ - if "index" not in kwargs: - kwargs["index"] = False - if self.raw_predictions is not None: - self.raw_predictions.to_csv(file_path, **kwargs) - logger.info(f"Raw prediction results saved to: {file_path}") - else: - logger.warning("No raw prediction results available to save.")
- - -
-[docs] - def _sort_spectrum_by_mz( - self, - mz: List[float], - intensity: List[float], - annotation: Optional[List[str]] = None, - ) -> Tuple[np.ndarray, np.ndarray, Optional[np.ndarray]]: - """ - Sort spectrum (m/z, intensity, and optionally annotation) by m/z values. - - Parameters - ---------- - mz : list of float - m/z values. - intensity : list of float - Intensity values. - annotation : list of str, optional - Fragment annotations. - - Returns - ------- - tuple of (np.ndarray, np.ndarray, np.ndarray or None) - Sorted m/z, intensity, and annotation arrays. - If annotation is None, the third element will be None. - """ - mz_array = np.array(mz) - intensity_array = np.array(intensity) - sorted_indices = np.argsort(mz_array) - sorted_mz = mz_array[sorted_indices] - sorted_intensity = intensity_array[sorted_indices] - - sorted_annotation = None - if annotation is not None: - annotation_array = np.array(annotation) - sorted_annotation = annotation_array[sorted_indices] - - return sorted_mz, sorted_intensity, sorted_annotation
- - -
-[docs] - def _align_spectra_all_peaks( - self, - exp_mz: List[float], - exp_intensity: List[float], - pred_mz: List[float], - pred_intensity: List[float], - pred_annotation: Optional[List[str]] = None, - use_ppm: bool = True, - ) -> Tuple[np.ndarray, np.ndarray, List[Tuple], Dict]: - """ - Align experimental and predicted spectra. - - Parameters: - exp_mz (List[float]): Experimental m/z values - exp_intensity (List[float]): Experimental intensity values - pred_mz (List[float]): Predicted m/z values - pred_intensity (List[float]): Predicted intensity values - pred_annotation (Optional[List[str]]): Predicted fragment annotations - use_ppm (bool): Whether to use ppm tolerance or Da tolerance - - Returns: - Tuple[np.ndarray, np.ndarray, List[Tuple], Dict]: - - Aligned experimental intensity vector - - Predicted intensity vector - - Matching index pairs - - Additional info including original sorted arrays - """ - # Sort both experimental and predicted spectra by m/z - exp_mz_sorted, exp_intensity_sorted, _ = self._sort_spectrum_by_mz( - exp_mz, exp_intensity - ) - - if pred_annotation is not None: - pred_mz_sorted, pred_intensity_sorted, pred_annotation_sorted = ( - self._sort_spectrum_by_mz(pred_mz, pred_intensity, pred_annotation) - ) - else: - pred_mz_sorted, pred_intensity_sorted, pred_annotation_sorted = ( - self._sort_spectrum_by_mz(pred_mz, pred_intensity) - ) - aligned_exp_intensity = np.zeros(len(pred_mz_sorted)) - aligned_pred_intensity = pred_intensity_sorted.copy() - matched_indices = [] - - start_pos = 0 - - for i, pred_peak_mz in enumerate(pred_mz_sorted): - if use_ppm: - fragment_min = pred_peak_mz * (1 - self.tolerance_ppm / 1e6) - fragment_max = pred_peak_mz * (1 + self.tolerance_ppm / 1e6) - else: - # If using Da tolerance, use a fixed window (typically ~0.05 Da) - tolerance = 0.05 # Default value - fragment_min = pred_peak_mz - tolerance - fragment_max = pred_peak_mz + tolerance - - matched_int = 0 - matched_exp_idx = None - past_start = 0 - - while start_pos + past_start < len(exp_mz_sorted): - exp_peak_mz = exp_mz_sorted[start_pos + past_start] - if exp_peak_mz < fragment_min: - start_pos += 1 - elif exp_peak_mz <= fragment_max: - exp_peak_int = exp_intensity_sorted[start_pos + past_start] - if exp_peak_int > matched_int: - matched_int = exp_peak_int - matched_exp_idx = start_pos + past_start - past_start += 1 - else: - break - - aligned_exp_intensity[i] = matched_int - - # Record matching index pairs (pred_idx, exp_idx) - pred_idx = i - exp_idx = matched_exp_idx - matched_indices.append((pred_idx, exp_idx)) - - additional_info = { - "exp_mz_sorted": exp_mz_sorted, - "exp_intensity_sorted": exp_intensity_sorted, - "pred_mz_sorted": pred_mz_sorted, - "pred_intensity_sorted": pred_intensity_sorted, - "pred_annotation_sorted": pred_annotation_sorted, - } - - return ( - aligned_exp_intensity, - aligned_pred_intensity, - matched_indices, - additional_info, - )
- - -
-[docs] - def _get_top_peaks_vectors( - self, - aligned_exp_intensity: np.ndarray, - aligned_pred_intensity: np.ndarray, - matched_indices: List[Tuple], - top_n: int, - ) -> Tuple[np.ndarray, np.ndarray, List[Tuple]]: - """ - Extract top N peaks based on predicted intensity for similarity calculation - - Parameters: - aligned_exp_intensity (np.ndarray): Aligned experimental intensity vector - aligned_pred_intensity (np.ndarray): Aligned predicted intensity vector - matched_indices (List[Tuple]): Matching index pairs (pred_idx, exp_idx) - top_n (int): Number of top peaks to extract - - Returns: - Tuple[np.ndarray, np.ndarray, List[Tuple]]: - - Top N experimental intensity vector - - Top N predicted intensity vector - - Top N matching index pairs - """ - # Get indices of top N peaks by predicted intensity - num_peaks = min(top_n, len(aligned_pred_intensity)) - top_pred_indices = np.argsort(-aligned_pred_intensity)[:num_peaks] - - # Extract top N peaks - top_exp_intensity = np.zeros(num_peaks) - top_pred_intensity = np.zeros(num_peaks) - top_matched_indices = [] - - for i, orig_idx in enumerate(top_pred_indices): - top_exp_intensity[i] = aligned_exp_intensity[orig_idx] - top_pred_intensity[i] = aligned_pred_intensity[orig_idx] - top_matched_indices.append(matched_indices[orig_idx]) - - return top_exp_intensity, top_pred_intensity, top_matched_indices
- - -
-[docs] - def _align_spectra( - self, - exp_mz: List[float], - exp_intensity: List[float], - pred_mz: List[float], - pred_intensity: List[float], - pred_annotation: Optional[List[str]] = None, - ) -> Tuple[np.ndarray, np.ndarray, List[Tuple]]: - """ - Align experimental and predicted spectra. - - This is a wrapper around _align_spectra_all_peaks and _get_top_peaks_vectors - to maintain backward compatibility while using the improved algorithm. - - Parameters - ---------- - exp_mz : list of float - Experimental m/z values. - exp_intensity : list of float - Experimental intensity values. - pred_mz : list of float - Predicted m/z values. - pred_intensity : list of float - Predicted intensity values. - pred_annotation : list of str, optional - Predicted fragment annotations. - - Returns - ------- - tuple of (np.ndarray, np.ndarray, list of tuple) - - Aligned experimental intensity vector - - Predicted intensity vector - - Matching index pairs (for top N peaks) - - Notes - ----- - The method first aligns all peaks using _align_spectra_all_peaks, then - extracts the top N peaks using _get_top_peaks_vectors for compatibility - with existing code. - """ - # First align all peaks - all_exp_intensity, all_pred_intensity, all_matched_indices, additional_info = ( - self._align_spectra_all_peaks( - exp_mz, - exp_intensity, - pred_mz, - pred_intensity, - pred_annotation, - use_ppm=True, - ) - ) - - # Then get top N peaks for compatibility with existing code - top_exp_intensity, top_pred_intensity, top_matched_indices = ( - self._get_top_peaks_vectors( - all_exp_intensity, all_pred_intensity, all_matched_indices, self.top_n - ) - ) - - return top_exp_intensity, top_pred_intensity, top_matched_indices
- - -
-[docs] - def _normalize_vector_l2(self, vector: np.ndarray) -> np.ndarray: - """ - Normalize a vector using L2 normalization (unit vector). - - Parameters - ---------- - vector : np.ndarray - Input vector to normalize. - - Returns - ------- - np.ndarray - L2-normalized vector. - - Notes - ----- - If the input vector has zero norm, the original vector is returned unchanged. - """ - norm = np.linalg.norm(vector) # Calculate the L2 norm (Euclidean norm) - if norm == 0: - return vector - return vector / norm
- - -
-[docs] - def _normalize_vector_sum(self, vector: np.ndarray) -> np.ndarray: - """ - Perform sum normalization (probability normalization) on a vector. - - Parameters - ---------- - vector : np.ndarray - Input vector. - - Returns - ------- - np.ndarray - Sum normalized vector (sum to 1). - - Notes - ----- - If the input vector has zero sum, the original vector is returned unchanged. - """ - total = np.sum(vector) - if total > 0: - return vector / total - return vector
- - -
-[docs] - def _calculate_spectral_angle_similarity( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate the spectral angle between experimental and predicted vectors. - - Normalize the angle to [0, 1] where 1 is the best similarity. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - float - Spectral angle similarity (0-1, higher is better). - - Notes - ----- - The spectral angle is calculated as: SA = 1 - (2 * angle / π), - where angle is the angle between the normalized vectors in radians. - """ - exp_norm = self._normalize_vector_l2(exp_vector) - pred_norm = self._normalize_vector_l2(pred_vector) - dot_product = np.sum(exp_norm * pred_norm) - - # Clamp dot product to [-1, 1] to avoid numerical issues - dot_product = np.clip(dot_product, -1.0, 1.0) - angle = np.arccos(dot_product) # Angle in radians - - # Return similarity score: SA = 1 - (2 * angle / π) - return 1 - (2 * angle / np.pi)
- - -
-[docs] - def _calculate_cosine_similarity( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate the cosine similarity between experimental and predicted vectors. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - float - Cosine similarity (0-1, higher is better). - - Notes - ----- - The cosine similarity is calculated as 1 - cosine_distance. - If either vector has zero sum, returns 0.0. - """ - if np.sum(exp_vector) == 0 or np.sum(pred_vector) == 0: - return 0.0 - - # Normalize vectors using L2 normalization - exp_norm = self._normalize_vector_l2(exp_vector) - pred_norm = self._normalize_vector_l2(pred_vector) - - # Use 1 - cosine distance = cosine similarity - return 1.0 - cosine(exp_norm, pred_norm)
- - -
-[docs] - def _calculate_spearman_correlation( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate Spearman correlation coefficient between experimental and predicted vectors. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - float - Spearman correlation coefficient (-1 to 1, higher is better). - - Notes - ----- - If either vector has no variation (std = 0), returns 0.0. - """ - # Handle vectors with no variation - if np.std(exp_vector) == 0 or np.std(pred_vector) == 0: - return 0.0 - - try: - r, _ = spearmanr(exp_vector, pred_vector) - return r - except: - return
- - -
-[docs] - def _calculate_pearson_correlation( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate Pearson correlation coefficient between experimental and predicted vectors. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - float - Pearson correlation coefficient (-1 to 1, higher is better). - - Notes - ----- - If either vector has no variation (std = 0), returns 0.0. - """ - # Handle vectors with no variation - if np.std(exp_vector) == 0 or np.std(pred_vector) == 0: - return 0.0 - - try: - r, _ = pearsonr(exp_vector, pred_vector) - return r - except: - return 0.0
- - -
-[docs] - def _calculate_mean_squared_error( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate mean squared error between experimental and predicted vectors. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - float - Mean squared error (lower is better). - - Notes - ----- - The vectors are normalized using L2 normalization before calculating - the mean squared error for fair comparison. - """ - # Normalize vectors for fair comparison using L2 normalization - exp_norm = self._normalize_vector_l2(exp_vector) - pred_norm = self._normalize_vector_l2(pred_vector) - - return np.mean((exp_norm - pred_norm) ** 2)
- - -
-[docs] - def _calculate_entropy(self, vector: np.ndarray) -> float: - """ - Calculate Shannon entropy of a vector that has already been sum-1 normalized. - - Parameters - ---------- - vector : np.ndarray - Input vector, which has already been sum-1 normalized. - - Returns - ------- - float - Shannon entropy. - - Notes - ----- - Only non-zero probabilities are considered for entropy calculation. - If all probabilities are zero, returns 0.0. - """ - # Only consider non-zero probabilities for entropy calculation - mask = vector > 0 - if not np.any(mask): - return 0.0 - - prob_vector = vector[mask] - return -np.sum(prob_vector * np.log(prob_vector))
- - -
-[docs] - def _calculate_unweighted_entropy_similarity( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate unweighted spectral entropy between experimental and predicted vectors. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - float - Spectral entropy similarity. - - Notes - ----- - Based on the method described in https://www.nature.com/articles/s41592-021-01331-z. - The spectral entropy is calculated using the formula: - 1 - (2*S_PM - S_P - S_M)/ln(4), where S_PM is the entropy of the mixed - distribution, and S_P and S_M are the entropies of the individual distributions. - """ - # Sum-to-1 normalization - sum_normalized_exp_vector = self._normalize_vector_sum(exp_vector) - sum_normalized_pred_vector = self._normalize_vector_sum(pred_vector) - s_exp = self._calculate_entropy(sum_normalized_exp_vector) - s_pred = self._calculate_entropy(sum_normalized_pred_vector) - s_mixed = self._calculate_entropy( - 0.5 * (sum_normalized_exp_vector + sum_normalized_pred_vector) - ) - - # Calculate spectral entropy using formula: 1 - (2*S_PM - S_P - S_M)/ln(4) - unweighted_entropy_similarity = 1.0 - (2 * s_mixed - s_exp - s_pred) / np.log(4) - - return unweighted_entropy_similarity
- - - # TODO: Assign weight to each peak based on the entropy of a spectrum. - # The original paper uses 3 as a entropy cutoff to assign more weight to the low intensity peaks. - # But the cutoff value is determined by a small-molecular dataset rather than a proteomics dataset. - # Thus, we need to design our own heuristic algorithm to calculate a similar feature for proteomics dataset. - # We can refer to the practice of MSBooster. - # url: https://github.com/Nesvilab/MSBooster/blame/master/src/main/java/features/spectra/SpectrumComparison.java#L803 - - # def _calculate_entropy_similarity(self, exp_vector: np.ndarray, pred_vector: np.ndarray) -> float: - -
-[docs] - def _calculate_predicted_counts( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> Tuple[int, int]: - """ - Calculate counts of predicted peaks seen/not seen in experimental spectrum. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - tuple of (int, int) - - predicted_seen_nonzero: Number of predicted peaks that are also present in experimental spectrum - - predicted_not_seen: Number of predicted peaks that are not present in experimental spectrum - """ - predicted_seen_nonzero = np.sum((pred_vector > 0) & (exp_vector > 0)) - predicted_not_seen = np.sum((pred_vector > 0) & (exp_vector == 0)) - - return predicted_seen_nonzero, predicted_not_seen
- - -
-[docs] - def _calculate_bray_curtis_similarity( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> float: - """ - Calculate Bray-Curtis similarity between experimental and predicted vectors - - Parameters: - exp_vector (np.ndarray): Experimental intensity vector - pred_vector (np.ndarray): Predicted intensity vector - - Returns: - float: Bray-Curtis similarity (0-1, higher is better) - """ - # Bray-Curtis dissimilarity: sum(|exp - pred|) / sum(exp + pred) - numerator = np.sum(np.abs(exp_vector - pred_vector)) - denominator = np.sum(exp_vector + pred_vector) - - if denominator == 0: - return 0.0 - - # Convert dissimilarity to similarity: 1 - dissimilarity - return 1.0 - (numerator / denominator)
- - -
-[docs] - def _calculate_similarity_features( - self, exp_vector: np.ndarray, pred_vector: np.ndarray - ) -> Dict[str, float]: - """ - Calculate all similarity features between experimental and predicted vectors. - - Parameters - ---------- - exp_vector : np.ndarray - Experimental intensity vector. - pred_vector : np.ndarray - Predicted intensity vector. - - Returns - ------- - dict of str to float - Dictionary of similarity features, including: - - spectral_angle_similarity: Spectral angle similarity (0-1) - - cosine_similarity: Cosine similarity (0-1) - - pearson_correlation: Pearson correlation (-1 to 1) - - spearman_correlation: Spearman correlation (-1 to 1) - - mean_squared_error: Mean squared error - - unweighted_entropy_similarity: Spectral entropy similarity - - predicted_seen_nonzero: Number of predicted peaks seen in experimental spectrum - - predicted_not_seen: Number of predicted peaks not seen in experimental spectrum - - bray_curtis_similarity: Bray-Curtis similarity (0-1) - """ - spectral_angle_similarity = self._calculate_spectral_angle_similarity( - exp_vector, pred_vector - ) - cosine_similarity = self._calculate_cosine_similarity(exp_vector, pred_vector) - pearson_correlation = self._calculate_pearson_correlation( - exp_vector, pred_vector - ) - spearman_correlation = self._calculate_spearman_correlation( - exp_vector, pred_vector - ) - mean_squared_error = self._calculate_mean_squared_error(exp_vector, pred_vector) - unweighted_entropy_similarity = self._calculate_unweighted_entropy_similarity( - exp_vector, pred_vector - ) - predicted_seen_nonzero, predicted_not_seen = self._calculate_predicted_counts( - exp_vector, pred_vector - ) - bray_curtis_similarity = self._calculate_bray_curtis_similarity( - exp_vector, pred_vector - ) - - return { - "spectral_angle_similarity": spectral_angle_similarity, - "cosine_similarity": cosine_similarity, - "pearson_correlation": pearson_correlation, - "spearman_correlation": spearman_correlation, - "mean_squared_error": mean_squared_error, - "unweighted_entropy_similarity": unweighted_entropy_similarity, - "predicted_seen_nonzero": predicted_seen_nonzero, - "predicted_not_seen": predicted_not_seen, - "bray_curtis_similarity": bray_curtis_similarity, - }
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-[docs] - def _generate_features(self) -> pd.DataFrame: - """ - Generate spectral similarity features - - Returns: - pd.DataFrame: DataFrame containing generated features - """ - psm_df = self.df.copy() - pred_spectra_df = self._predict_theoretical_spectra( - processed_peptides=psm_df["processed_peptide"].tolist(), - charges=psm_df["charge"].tolist(), - ) - - exp_spectra_df = self._extract_experimental_spectra() - - if not exp_spectra_df.empty: - psm_df = pd.merge( - psm_df, - exp_spectra_df, - on=["scan", "mz_file_path", "charge"], - how="inner", - validate="m:1", - ) - else: - logger.error( - "Could not extract experimental spectral data, cannot continue processing" - ) - return pd.DataFrame() - - if len(psm_df) != len(self.df): - logger.warning("Some PSMs were not found in experimental spectral data") - - psm_df = pd.merge( - psm_df, pred_spectra_df, on=["processed_peptide", "charge"], how="inner" - ) - results = [] - - logger.info( - "Matching experimental and predicted spectra... This may take a while." - ) - for _, row in psm_df.iterrows(): - exp_mz = row["mz"] - exp_intensity = row["intensity"] - pred_mz = row["pred_mz"] - pred_intensity = row["pred_intensity"] - pred_annotation = row["annotation"] if "annotation" in row else None - - # Align all peaks - ( - all_exp_intensity, - all_pred_intensity, - all_matched_indices, - additional_info, - ) = self._align_spectra_all_peaks( - exp_mz, - exp_intensity, - pred_mz, - pred_intensity, - pred_annotation, - use_ppm=True, - ) - - # Extract top N peaks for similarity calculations - top_exp_intensity, top_pred_intensity, top_matched_indices = ( - self._get_top_peaks_vectors( - all_exp_intensity, - all_pred_intensity, - all_matched_indices, - self.top_n, - ) - ) - - similarity_features = self._calculate_similarity_features( - top_exp_intensity, top_pred_intensity - ) - result = { - "exp_vector": all_exp_intensity.tolist(), - "pred_vector": all_pred_intensity.tolist(), - "matched_indices": all_matched_indices, - "exp_top_vector": top_exp_intensity.tolist(), - "pred_top_vector": top_pred_intensity.tolist(), - "top_matched_indices": top_matched_indices, - **similarity_features, - "exp_mz_sorted": additional_info["exp_mz_sorted"].tolist(), - "exp_intensity_sorted": additional_info[ - "exp_intensity_sorted" - ].tolist(), - "pred_mz_sorted": additional_info["pred_mz_sorted"].tolist(), - "pred_intensity_sorted": additional_info[ - "pred_intensity_sorted" - ].tolist(), - } - - # Add annotations if available - if additional_info["pred_annotation_sorted"] is not None: - result["pred_annotation_sorted"] = additional_info[ - "pred_annotation_sorted" - ].tolist() - - results.append(result) - - results_df = pd.DataFrame(results) - psm_df = pd.concat( - [psm_df.reset_index(drop=True), results_df.reset_index(drop=True)], axis=1 - ) - - result_columns = [ - "mz_file_path", - "spectrum_id", - "scan", - "peptide", - "charge", - "processed_peptide", - "mz", - "intensity", - "pred_mz", - "pred_intensity", - "annotation", - "exp_mz_sorted", - "exp_intensity_sorted", - "pred_mz_sorted", - "pred_intensity_sorted", - ( - "pred_annotation_sorted" - if "pred_annotation_sorted" in psm_df.columns - else None - ), - "exp_vector", - "pred_vector", - "matched_indices", - "exp_top_vector", - "pred_top_vector", - "top_matched_indices", - "spectral_angle_similarity", - "cosine_similarity", - "pearson_correlation", - "spearman_correlation", - "mean_squared_error", - "unweighted_entropy_similarity", - "predicted_seen_nonzero", - "predicted_not_seen", - ] - - result_columns = [col for col in result_columns if col is not None] - result_df = psm_df[result_columns] - - logger.info( - f"Successfully generated spectral similarity features for {len(result_df)} PSMs" - ) - return result_df
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-[docs] - def generate_features(self) -> pd.DataFrame: - """ - Public interface for generating spectral similarity features. - - Returns - ------- - pd.DataFrame - DataFrame containing the generated features. - - Notes - ----- - This method is a wrapper around _generate_features that ensures - the results are cached and only computed once. - """ - if self.results is None: - self.results = self._generate_features() - return self.results[self.id_column + self.feature_columns]
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-[docs] - def get_full_data(self) -> pd.DataFrame: - """ - Return the full DataFrame with all columns. - - Returns - ------- - pd.DataFrame - Full DataFrame with all columns. - - Notes - ----- - This method returns the complete DataFrame including all intermediate - results and raw data used in feature generation. - """ - return self.results
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/parser/mzml.html b/docs/source/_build/html/_modules/optimhc/parser/mzml.html deleted file mode 100644 index 3a727b6..0000000 --- a/docs/source/_build/html/_modules/optimhc/parser/mzml.html +++ /dev/null @@ -1,219 +0,0 @@ - - - - - - - - optimhc.parser.mzml — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.parser.mzml

-import logging
-import numpy as np
-import pandas as pd
-from pyteomics import mzml
-
-logger = logging.getLogger(__name__)
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-[docs] -def extract_mzml_data(mzml_filename, scan_ids=None): - """ - Extract scan data from an mzML file. - - Parameters - ---------- - mzml_filename : str - The path to the mzML file. - scan_ids : list[int] or None, optional - A list of scan IDs to extract. If None, extracts all scans. - - Returns - ------- - pd.DataFrame - A DataFrame containing the extracted scan data with columns: - - source: The source file name - - scan: The scan ID - - mz: The m/z values array - - intensity: The intensity values array - - charge: The charge state - - retention_time: The retention time - - Notes - ----- - This function: - 1. Reads the mzML file using pyteomics - 2. Extracts scan data including retention time, charge state, m/z values, and intensities - 3. Filters scans based on provided scan IDs if specified - 4. Returns a DataFrame with the extracted data - """ - filename = mzml_filename.split("/")[-1].replace(".mzML", "") - logger.info(f"Extracting scans from {mzml_filename}") - - scan_ids = set(scan_ids) if scan_ids is not None else None - - ( - extracted_scan_ids, - mzml_filenames, - intensities, - mz_values, - charges, - retention_times, - ) = ([], [], [], [], [], []) - - try: - with mzml.read(mzml_filename) as reader: - for spectrum in reader: - try: - scan_id = int(spectrum["id"].split("scan=")[-1]) - - if scan_ids is not None and scan_id not in scan_ids: - continue - - mz_array = np.array(spectrum.get("m/z array", [])) - intensity_array = np.array(spectrum.get("intensity array", [])) - - charge = None - try: - charge = int( - spectrum["precursorList"]["precursor"][0][ - "selectedIonList" - ]["selectedIon"][0]["charge state"] - ) - except (KeyError, ValueError, IndexError): - pass - - retention_time = None - try: - retention_time = float( - spectrum["scanList"]["scan"][0]["scan start time"] - ) - except (KeyError, ValueError, IndexError): - pass - - extracted_scan_ids.append(scan_id) - mzml_filenames.append(filename) - intensities.append(intensity_array) - mz_values.append(mz_array) - charges.append(charge) - retention_times.append(retention_time) - - except Exception as e: - logger.warning(f"Skipping scan {scan_id} due to error: {e}") - - except Exception as e: - logger.error(f"Failed to parse mzML file {mzml_filename}: {e}") - raise RuntimeError(f"Error processing mzML file {mzml_filename}: {e}") - - data_dict = { - "source": mzml_filenames, - "scan": extracted_scan_ids, - "mz": mz_values, - "intensity": intensities, - "charge": charges, - "retention_time": retention_times, - } - - scans_df = pd.DataFrame(data_dict) - scans_df = scans_df.drop_duplicates(subset=["source", "scan"]) - - logger.info(f"Successfully extracted {len(scans_df)} scans from {mzml_filename}") - - return scans_df
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/parser/pepxml.html b/docs/source/_build/html/_modules/optimhc/parser/pepxml.html deleted file mode 100644 index 1c6ae41..0000000 --- a/docs/source/_build/html/_modules/optimhc/parser/pepxml.html +++ /dev/null @@ -1,489 +0,0 @@ - - - - - - - - optimhc.parser.pepxml — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.parser.pepxml

-import logging
-import pandas as pd
-import itertools
-import numpy as np
-from functools import partial
-from lxml import etree
-from optimhc.psm_container import PsmContainer
-
-logger = logging.getLogger(__name__)
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-[docs] -def read_pepxml(pepxml_files, decoy_prefix="DECOY_"): - """ - Read PSMs from a list of PepXML files. - - Parameters - ---------- - pepxml_files : Union[str, List[str]] - The file path to the PepXML file or a list of file paths. - decoy_prefix : str, optional - The prefix used to indicate a decoy protein in the description lines - of the FASTA file. Default is "DECOY_". - - Returns - ------- - PsmContainer - A PsmContainer object containing the PSM data. - - Raises - ------ - ValueError - If the PepXML files were generated by Percolator or PeptideProphet. - - Notes - ----- - This function: - 1. Reads and parses PepXML files - 2. Calculates mass difference features - 3. Processes matched ions and complementary ions - 4. Creates charge columns - 5. Log-transforms p-values - 6. Returns a PsmContainer with the processed data - """ - proton = 1.00727646677 - if isinstance(pepxml_files, str): - pepxml_files = [pepxml_files] - psms = pd.concat([_parse_pepxml(f, decoy_prefix) for f in pepxml_files]) - - # Check that these PSMs are not from Percolator or PeptideProphet: - illegal_cols = { - "Percolator q-Value", - "Percolator PEP", - "Percolator SVMScore", - } - - if illegal_cols.intersection(set(psms.columns)): - raise ValueError( - "The PepXML files appear to have generated by Percolator or " - "PeptideProphet; hence, they should not be analyzed with mokapot." - ) - - # For open modification searches: - psms["mass_diff"] = psms["exp_mass"] - psms["calc_mass"] - # Calculate massdiff features - exp_mz = psms["exp_mass"] / psms["charge"] + proton - calc_mz = psms["calc_mass"] / psms["charge"] + proton - psms["abs_mz_diff"] = (exp_mz - calc_mz).abs() - - # Calculate matched ions and complementary ions - if "num_matched_ions" in psms.columns and "tot_num_ions" in psms.columns: - if (psms["tot_num_ions"] != 0).all(): - psms["matched_ions_ratio"] = psms["num_matched_ions"] / psms["tot_num_ions"] - - # Log number of candidates: - if "num_matched_peptides" in psms.columns: - psms["num_matched_peptides"] = np.log10(psms["num_matched_peptides"]) - - # Create charge columns: - psms = pd.concat([psms, pd.get_dummies(psms["charge"], prefix="charge")], axis=1) - - # psms = psms.drop("charge", axis=1) - # -log10 p-values - nonfeat_cols = [ - "ms_data_file", - "scan", - "spectrum", - "label", - "calc_mass", - "peptide", - "proteins", - "charge", - "retention_time", - ] - - feat_cols = [c for c in psms.columns if c not in nonfeat_cols] - psms = psms.apply(_log_features, features=feat_cols) - rescoring_features = {"Original": feat_cols} - - return PsmContainer( - psms=psms, - label_column="label", - scan_column="scan", - spectrum_column="spectrum", - ms_data_file_column="ms_data_file", - peptide_column="peptide", - protein_column="proteins", - charge_column="charge", - rescoring_features=rescoring_features, - hit_rank_column="rank", - retention_time_column="retention_time", - )
- - - -""" -This code is adapted from 'Mokapot' -Source: https://github.com/wfondrie/mokapot -License: Apache License 2.0 -""" - - -
-[docs] -def _parse_pepxml(pepxml_file, decoy_prefix): - """ - Parse the PSMs of a PepXML into a DataFrame. - - Parameters - ---------- - pepxml_file : str - The PepXML file to parse. - decoy_prefix : str - The prefix used to indicate a decoy protein in the description lines - of the FASTA file. - - Returns - ------- - pandas.DataFrame - A DataFrame containing the information about each PSM. - - Raises - ------ - ValueError - If the file is not a PepXML file or is malformed. - """ - logger.info("Reading %s...", pepxml_file) - parser = etree.iterparse(str(pepxml_file), tag="{*}msms_run_summary") - parse_fun = partial(_parse_msms_run, decoy_prefix=decoy_prefix) - spectra = map(parse_fun, parser) - try: - psms = itertools.chain.from_iterable(spectra) - df = pd.DataFrame.from_records(itertools.chain.from_iterable(psms)) - df["ms_data_file"] = df["ms_data_file"].astype("category") - except etree.XMLSyntaxError: - raise ValueError(f"{pepxml_file} is not a PepXML file or is malformed.") - return df
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-[docs] -def _parse_msms_run(msms_run, decoy_prefix): - """ - Parse a single MS/MS run. - - Parameters - ---------- - msms_run : tuple of anything, lxml.etree.Element - The second element of the tuple should be the XML element for a single - msms_run. The first is not used, but is necessary for compatibility - with using :code:`map()`. - decoy_prefix : str - The prefix used to indicate a decoy protein in the description lines - of the FASTA file. - - Yields - ------ - dict - A dictionary describing all of the PSMs in a run. - """ - msms_run = msms_run[1] - ms_data_file = msms_run.get("base_name") - run_ext = msms_run.get("raw_data") - if not ms_data_file.endswith(run_ext): - ms_data_file += run_ext - - run_info = {"ms_data_file": ms_data_file} - for spectrum in msms_run.iter("{*}spectrum_query"): - yield _parse_spectrum(spectrum, run_info, decoy_prefix)
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-[docs] -def _parse_spectrum(spectrum, run_info, decoy_prefix): - """ - Parse the PSMs for a single mass spectrum. - - Parameters - ---------- - spectrum : lxml.etree.Element - The XML element for a single spectrum. - run_info : dict - The parsed run data. - decoy_prefix : str - The prefix used to indicate a decoy protein in the description lines - of the FASTA file. - - Yields - ------ - dict - A dictionary describing all of the PSMs for a spectrum. - """ - spec_info = run_info.copy() - spec_info["spectrum"] = str(spectrum.get("spectrum")) - spec_info["scan"] = int(spectrum.get("end_scan")) - spec_info["charge"] = int(spectrum.get("assumed_charge")) - spec_info["retention_time"] = float(spectrum.get("retention_time_sec")) - spec_info["exp_mass"] = float(spectrum.get("precursor_neutral_mass")) - for psms in spectrum.iter("{*}search_result"): - for psm in psms.iter("{*}search_hit"): - yield _parse_psm(psm, spec_info, decoy_prefix=decoy_prefix)
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-[docs] -def _parse_psm(psm_info, spec_info, decoy_prefix): - """ - Parse a single PSM. - - Parameters - ---------- - psm_info : lxml.etree.Element - The XML element containing information about the PSM. - spec_info : dict - The parsed spectrum data. - decoy_prefix : str - The prefix used to indicate a decoy protein in the description lines - of the FASTA file. - - Returns - ------- - dict - A dictionary containing parsed data about the PSM. - """ - psm = spec_info.copy() - psm["calc_mass"] = float(psm_info.get("calc_neutral_pep_mass")) - psm["peptide"] = psm_info.get("peptide") - psm["proteins"] = [psm_info.get("protein").split(" ")[0]] - psm["label"] = not psm["proteins"][0].startswith(decoy_prefix) - psm["rank"] = int(psm_info.get("hit_rank")) - - # Begin features: - try: - psm["missed_cleavages"] = int(psm_info.get("num_missed_cleavages")) - except TypeError: - pass - - try: - psm["ntt"] = int(psm_info.get("num_tol_term")) - except TypeError: - pass - - try: - psm["num_matched_peptides"] = int(psm_info.get("num_matched_peptides")) - except TypeError: - pass - - try: - psm["num_matched_ions"] = int(psm_info.get("num_matched_ions")) - except TypeError: - pass - - try: - psm["tot_num_ions"] = int(psm_info.get("tot_num_ions")) - except TypeError: - pass - - queries = [ - "{*}modification_info", - "{*}search_score", - "{*}alternative_protein", - ] - for element in psm_info.iter(*queries): - if "modification_info" in element.tag: - offset = 0 - mod_pep = psm["peptide"] - for mod in element.iter("{*}mod_aminoacid_mass"): - idx = offset + int(mod.get("position")) - mass = mod.get("mass") - mod_pep = mod_pep[:idx] + "[" + mass + "]" + mod_pep[idx:] - offset += 2 + len(mass) - - psm["peptide"] = mod_pep - - elif "alternative_protein" in element.tag: - psm["proteins"].append(element.get("protein").split(" ")[0]) - if not psm["label"]: - psm["label"] = not psm["proteins"][-1].startswith(decoy_prefix) - - else: - psm[element.get("name")] = element.get("value") - - psm["proteins"] = "\t".join(psm["proteins"]) - return psm
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-[docs] -def _log_features(col, features): - """ - Log-transform columns that are p-values or E-values. - - Parameters - ---------- - col : pandas.Series - A column of the dataset. - features : list of str - The features of the dataset. Only feature columns will be considered - for transformation. - - Returns - ------- - pandas.Series - The log-transformed values of the column if the feature was determined - to be a p-value. - - Notes - ----- - This function: - 1. Detects columns written in scientific notation and log them - 2. Uses a simple heuristic to find p-value / E-value features - 3. Only transforms if values span >4 orders of magnitude - 4. Preserves precision for scientific notation values - """ - if col.name not in features: - return col - elif col.dtype == "bool": - return col.astype(float) - - col = col.astype(str).str.lower() - - # Detect columns written in scientific notation and log them: - # This is specifically needed to preserve precision. - if col.str.contains("e").any() and (col.astype(float) > 0).all(): - split = col.str.split("e", expand=True) - root = split.loc[:, 0] - root = root.astype(float) - power = split.loc[:, 1] - power[pd.isna(power)] = "0" - power = power.astype(int) - - zero_idx = root == 0 - root[zero_idx] = 1 - power[zero_idx] = power[~zero_idx].min() - diff = power.max() - power.min() - if abs(diff) >= 4: - logger.info(" - log-transformed the '%s' feature.", col.name) - return np.log10(root) + power - else: - return col.astype(float) - - col = col.astype(float) - - # A simple heuristic to find p-value / E-value features: - # Non-negative: - if col.min() >= 0: - # Make sure this isn't a binary column: - if not np.array_equal(col.values, col.values.astype(bool)): - # Only log if values span >4 orders of magnitude, - # excluding values that are exactly zero: - zero_idx = col == 0 - col_min = col[~zero_idx].min() - if col.max() / col_min >= 10000: - col[~zero_idx] = np.log10(col[~zero_idx]) - col[zero_idx] = col[~zero_idx].min() - 1 - logger.info(" - log-transformed the '%s' feature.", col.name) - - return col
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/parser/pin.html b/docs/source/_build/html/_modules/optimhc/parser/pin.html deleted file mode 100644 index 1fb2927..0000000 --- a/docs/source/_build/html/_modules/optimhc/parser/pin.html +++ /dev/null @@ -1,276 +0,0 @@ - - - - - - - - optimhc.parser.pin — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.parser.pin

-import logging
-from typing import List, Optional, Tuple, Union
-import pandas as pd
-from optimhc.psm_container import PsmContainer
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-logger = logging.getLogger(__name__)
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-[docs] -def read_pin( - pin_files: Union[str, List[str], pd.DataFrame], - retention_time_column: Optional[str] = None, -) -> PsmContainer: - """ - Read PSMs from a Percolator INput (PIN) file. - - Parameters - ---------- - pin_files : Union[str, List[str], pd.DataFrame] - The file path to the PIN file, a list of file paths, or a DataFrame - containing PIN data. - retention_time_column : Optional[str], optional - The column containing the retention time. If None, no retention time - will be included. - - Returns - ------- - PsmContainer - A PsmContainer object containing the PSM data. - - Notes - ----- - This function: - 1. Reads PIN file(s) into a DataFrame - 2. Identifies required columns (case-insensitive) - 3. Processes scan IDs and hit ranks - 4. Converts data types appropriately - 5. Creates a PsmContainer with the processed data - """ - logger.info("Reading PIN file(s) into PsmContainer.") - if isinstance(pin_files, str): - pin_files = [pin_files] - - pin_df = pd.concat([_read_single_pin_as_df(pin_file) for pin_file in pin_files]) - logger.info(f"Read {len(pin_df)} PSMs from {len(pin_files)} PIN files.") - logger.debug(pin_df.head()) - logger.debug(pin_df.columns) - logger.debug(pin_df.iloc[0]) - - def find_required_columns(col: str, columns: List[str]) -> str: - """ - Case-insensitive search for a column in the DataFrame. - Returns the matching column name with original casing. - """ - col_lower = col.lower() - column_map = {c.lower(): c for c in columns} - if col_lower not in column_map: - raise ValueError( - f"Column '{col}' not found in PSM data (case-insensitive)." - ) - return column_map[col_lower] - - # non-feature columns (case-insensitive search) - label = find_required_columns("Label", pin_df.columns) - scan = find_required_columns("ScanNr", pin_df.columns) - specid = find_required_columns("SpecId", pin_df.columns) - peptide = find_required_columns("Peptide", pin_df.columns) - protein = find_required_columns("Proteins", pin_df.columns) - - # Comet: P2PI20160713_pilling_C1RA2_BB72_P1_31_3_1 - # MSFragger: P2PI20160713_pilling_C1RA2_BB72_P1.3104.3104.2_1 - - def parse_specid(specid: str) -> Tuple[str, int]: - if "_" in specid: - parts = specid.rsplit("_", 1) - if len(parts) != 2: - raise ValueError(f"SpecId format invalid: {specid}") - unique_id = parts[0] - hit_rank = int(parts[1]) - return unique_id, hit_rank - else: - return specid, 1 - - hit_rank = "rank" - if "rank" in [c.lower() for c in pin_df.columns]: - pass - else: - pin_df[specid], pin_df["rank"] = zip(*pin_df[specid].apply(parse_specid)) - - retention_time_column = ( - find_required_columns(retention_time_column, pin_df.columns) - if retention_time_column - else None - ) - - # feature columns: columns that are not non-feature columns - non_feature_columns = [label, scan, specid, peptide, protein] - feature_columns = [col for col in pin_df.columns if col not in non_feature_columns] - - logger.info( - f"Columns: label={label}, scan={scan}, specid={specid}, peptide={peptide}, \ - protein={protein}, hit_rank={hit_rank}, retention_time={retention_time_column}, features={feature_columns}" - ) - - pin_df[scan] = pin_df[scan].astype(str) - pin_df[specid] = pin_df[specid].astype(str) - pin_df[peptide] = pin_df[peptide].astype(str) - pin_df[protein] = pin_df[protein].astype(str) - pin_df[hit_rank] = pin_df[hit_rank].astype(float).astype(int) - if retention_time_column: - pin_df[retention_time_column] = pin_df[retention_time_column].astype(float) - for col in feature_columns: - pin_df[col] = pin_df[col].astype(float) - - # label = 1 for target, -1 for decoy. Convert to Boolean. - pin_df[label] = pin_df[label] == "1" - rescoring_features = {"Original": feature_columns} - - return PsmContainer( - psms=pin_df, - label_column=label, - scan_column=scan, - spectrum_column=specid, - ms_data_file_column=None, - peptide_column=peptide, - protein_column=protein, - rescoring_features=rescoring_features, - hit_rank_column=hit_rank, - retention_time_column=retention_time_column, - )
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-[docs] -def _read_single_pin_as_df(pin_file: str) -> pd.DataFrame: - """ - Read a single PIN file into a DataFrame. - - Parameters - ---------- - pin_file : str - The file path to the PIN file. - - Returns - ------- - pd.DataFrame - A DataFrame containing the PSM data. - - Notes - ----- - This function: - 1. Reads the PIN file header - 2. Processes the proteins column as a tab-separated list - 3. Creates a DataFrame with the processed data - """ - logger.info(f"Reading PIN file: {pin_file}") - with open(pin_file, "r") as f: - header = f.readline().strip().split("\t") - header_len = len(header) - data = [] - for line in f: - parts = line.strip().split("\t") - proteins_column_num = len(parts) - header_len + 1 - proteins = "\t".join(parts[-proteins_column_num:]) - data.append(parts[: len(parts) - proteins_column_num] + [proteins]) - df = pd.DataFrame(data, columns=header) - logger.debug(f"Header: {header}") - return df
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- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_modules/optimhc/psm_container.html b/docs/source/_build/html/_modules/optimhc/psm_container.html deleted file mode 100644 index 576b8a1..0000000 --- a/docs/source/_build/html/_modules/optimhc/psm_container.html +++ /dev/null @@ -1,936 +0,0 @@ - - - - - - - - optimhc.psm_container — optiMHC 0.1.0 documentation - - - - - - - - - - - - - - - - -
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Source code for optimhc.psm_container

-# psm_container.py
-
-import logging
-from typing import List, Optional, Union, Dict
-import pandas as pd
-import numpy as np
-
-logger = logging.getLogger(__name__)
-
-
-
-[docs] -class PsmContainer: - """ - A container for managing peptide-spectrum matches (PSMs) in immunopeptidomics rescoring pipelines. - - Parameters - ---------- - psms : pd.DataFrame - DataFrame containing the PSM data. - label_column : str - Column containing the label (True for target, False for decoy). - scan_column : str - Column containing the scan number. - spectrum_column : str - Column containing the spectrum identifier. - ms_data_file_column : str - Column containing the MS data file that the PSM originated from. - peptide_column : str - Column containing the peptide sequence. - protein_column : str - Column containing the protein accessions. - rescoring_features : dict of str to list of str - Dictionary of feature columns for rescoring. - hit_rank_column : str, optional - Column containing the hit rank. - charge_column : str, optional - Column containing the charge state. - retention_time_column : str, optional - Column containing the retention time. - metadata_column : str, optional - Column containing metadata. - - Attributes - ---------- - psms : pd.DataFrame - Copy of the DataFrame containing the PSM data. - target_psms : pd.DataFrame - DataFrame containing only target PSMs (label = True). - decoy_psms : pd.DataFrame - DataFrame containing only decoy PSMs (label = False). - peptides : list of str - List containing all peptides from the PSM data. - columns : list of str - List of column names in the PSM DataFrame. - rescoring_features : dict of str to list of str - Dictionary of rescoring feature columns in the PSM DataFrame. - """ - - def __init__( - self, - psms: pd.DataFrame, - label_column: str, - scan_column: str, - spectrum_column: str, - ms_data_file_column: str, - peptide_column: str, - protein_column: str, - rescoring_features: Dict[str, List[str]], - hit_rank_column: Optional[str] = None, - charge_column: Optional[int] = None, - retention_time_column: Optional[str] = None, - metadata_column: Optional[str] = None, - ): - self._psms = psms.copy() - self._psms.reset_index(drop=True, inplace=True) - self.label_column = label_column - self.scan_column = scan_column - self.spectrum_column = spectrum_column - self.ms_data_file_column = ms_data_file_column - self.peptide_column = peptide_column - self.protein_column = protein_column - self.hit_rank_column = hit_rank_column - self.retention_time_column = retention_time_column - self.metadata_column = metadata_column - self.rescoring_features = rescoring_features - self.charge_column = charge_column - # rescore result column - self.rescore_result_column = None - - # check if the columns are in the dataframe - def check_column(col): - if col and col not in psms.columns: - raise ValueError(f"Column '{col}' not found in PSM data.") - - check_column(label_column) - check_column(scan_column) - check_column(spectrum_column) - check_column(ms_data_file_column) - check_column(peptide_column) - check_column(protein_column) - check_column(hit_rank_column) - check_column(retention_time_column) - check_column(charge_column) - - if psms[label_column].nunique() == 1 and psms[label_column].iloc[0] == True: - raise ValueError("All PSMs are labeled as target. No decoy PSMs found.") - elif psms[label_column].nunique() == 1 and psms[label_column].iloc[0] == False: - raise ValueError("All PSMs are labeled as decoy. No target PSMs found.") - - def check_metadata_column(col): - # check the type is Dict[str, Dict[str, str]] - if col and col not in psms.columns: - raise ValueError(f"Column '{col}' not found in PSM data.") - if not all(isinstance(x, dict) for x in self._psms[col]): - raise ValueError(f"Column '{col}' must contain dictionaries.") - - if metadata_column: - check_metadata_column(metadata_column) - - def check_rescoring_features(features: Dict[str, List[str]]): - for key, cols in features.items(): - for col in cols: - if col not in psms.columns: - raise ValueError( - f"Column '{col}' not found in PSM data for feature '{key}'." - ) - - check_rescoring_features(rescoring_features) - - # check if the number of decoy psms is not 0 - if len(self.decoy_psms) == 0: - logger.error("No decoy PSMs found. Please check the decoy prefix.") - raise ValueError("No decoy PSMs found.") - - logger.info("PsmContainer initialized with %d PSM entries.", len(self._psms)) - if self.ms_data_file_column: - logger.info( - "PSMs originated from %d MS data file(S).", - len(self._psms[ms_data_file_column].unique()), - ) - logger.info("target psms: %d", len(self.target_psms)) - logger.info("decoy psms: %d", len(self.decoy_psms)) - logger.info("unique peptides: %d", len(np.unique(self.peptides))) - logger.info("rescoing features: %s", rescoring_features) - - - @property - def psms(self) -> pd.DataFrame: - """ - Get a copy of the PSM DataFrame to prevent external modification. - - Returns - ------- - pd.DataFrame - A copy of the PSM DataFrame. - """ - # TODO: return in a specific column order - return self._psms.copy() - -
-[docs] - def __len__(self) -> int: - """ - Get the number of PSMs in the container. - - Returns - ------- - int - Number of PSMs. - """ - return len(self._psms)
- - - @property - def target_psms(self) -> pd.DataFrame: - """ - Get a DataFrame containing only target PSMs. - - Returns - ------- - pd.DataFrame - DataFrame with only target PSMs (label = True). - """ - return self._psms[self._psms[self.label_column] == True].copy() - - @property - def decoy_psms(self) -> pd.DataFrame: - """ - Get a DataFrame containing only decoy PSMs. - - Returns - ------- - pd.DataFrame - DataFrame with only decoy PSMs (label = False). - """ - return self._psms[self._psms[self.label_column] == False].copy() - - @property - def columns(self) -> List[str]: - """ - Get the column names of the PSM DataFrame. - - Returns - ------- - list of str - List of column names. - """ - return list(self._psms.columns) - - @property - def feature_columns(self) -> List[str]: - """ - Get a list of all feature columns in the PSM DataFrame. - - Returns - ------- - list of str - List of feature column names. - """ - return [col for cols in self.rescoring_features.values() for col in cols] - - @property - def feature_sources(self) -> List[str]: - """ - Get a list of all feature sources in the PSM DataFrame. - - Returns - ------- - list of str - List of feature source names. - """ - return list(self.rescoring_features.keys()) - - @property - def peptides(self) -> List[str]: - """ - Get the peptide sequences from the PSM data. - - Returns - ------- - list of str - List of peptide sequences. - """ - return self._psms[self.peptide_column].tolist() - - @property - def ms_data_files(self) -> List[str]: - """ - Get the MS data files from the PSM data. - - Returns - ------- - list of str - List of MS data file names. - """ - return self._psms[self.ms_data_file_column].tolist() - - @property - def scan_ids(self) -> List[int]: - """ - Get the scan numbers from the PSM data. - - Returns - ------- - list of int - List of scan numbers. - """ - return self._psms[self.scan_column].tolist() - - @property - def charges(self) -> List[int]: - """ - Get the charge states from the PSM data. - - Returns - ------- - list of int - List of charge states. - """ - return self._psms[self.charge_column].tolist() - - @property - def metadata(self) -> pd.Series: - """ - Get the metadata from the PSM data. - - Returns - ------- - pd.Series - Series containing metadata for each PSM. - """ - return self._psms[self.metadata_column].copy() - - @property - def spectrum_ids(self) -> List[str]: - """ - Get the spectrum identifiers from the PSM data. - - Returns - ------- - list of str - List of spectrum identifiers. - """ - return self._psms[self.spectrum_column].tolist() - - @property - def identifier_columns(self) -> List[str]: - """ - Get the columns that uniquely identify each PSM. - - Returns - ------- - list of str - List of identifier column names. - """ - return [ - self.scan_column, - self.spectrum_column, - self.peptide_column, - self.protein_column, - ] - -
-[docs] - def copy(self) -> "PsmContainer": - """ - Return a deep copy of the PsmContainer object. - - Returns - ------- - PsmContainer - A deep copy of the current PsmContainer. - """ - import copy - - return copy.deepcopy(self)
- - -
-[docs] - def __repr__(self) -> str: - """ - Return a string representation of the PsmContainer. - - Returns - ------- - str - String summary of the PsmContainer. - """ - return ( - f"PsmContainer with {len(self)} PSMs\n" - f"\t - Target PSMs: {len(self.target_psms)}\n" - f"\t - Decoy PSMs: {len(self.decoy_psms)}\n" - f"\t - Unique Peptides: {len(np.unique(self.peptides))}\n" - f"\t - Unique Spectra: {len(self._psms[self.spectrum_column].unique())}\n" - f"\t - Rescoring Features: {self.rescoring_features}\n" - )
- - -
-[docs] - def drop_features(self, features: List[str]) -> None: - """ - Drop specified features from the PSM DataFrame. - - Parameters - ---------- - features : list of str - List of feature column names to drop. - - Raises - ------ - ValueError - If any of the features do not exist in the DataFrame. - """ - missing_features = [f for f in features if f not in self._psms.columns] - if missing_features: - raise ValueError(f"Features not found in PSM data: {missing_features}") - - self._psms.drop(columns=features, inplace=True) - # Create a list of sources to update - sources_to_update = [] - for source, cols in self.rescoring_features.items(): - self.rescoring_features[source] = [ - col for col in cols if col not in features - ] - if not self.rescoring_features[source]: - sources_to_update.append(source) - - logger.info( - f"Sources to be removed: {sources_to_update}. Because all the features are removed." - ) - # Remove sources with no features left - for source in sources_to_update: - del self.rescoring_features[source]
- - -
-[docs] - def drop_source(self, source: str) -> None: - """ - Drop all features associated with a specific source from the PSM DataFrame. - - Parameters - ---------- - source : str - Name of the source to drop. - - Raises - ------ - ValueError - If the source does not exist in the rescoring features. - """ - if source not in self.rescoring_features: - raise ValueError(f"Source '{source}' not found in rescoring features.") - self.drop_features(self.rescoring_features[source])
- - -
-[docs] - def add_metadata( - self, - metadata_df: pd.DataFrame, - psms_key: Union[str, List[str]], - metadata_key: Union[str, List[str]], - source, - ) -> None: - """ - Merge new metadata into the PSM DataFrame based on specified columns. - Metadata from the specified source is stored as a nested dictionary inside the metadata column. - - Parameters - ---------- - metadata_df : pd.DataFrame - DataFrame containing new metadata to add. - psms_key : str or list of str - Column name(s) in the PSM data to merge on. - metadata_key : str or list of str - Column name(s) in the metadata data to merge on. - source : str - Name of the source of the new metadata. - """ - if self.metadata_column is None: - logger.info("No existing metadata column. Creating new metadata column.") - self.metadata_column = "metadata" - self._psms["metadata"] = [{} for _ in range(len(self._psms))] - - metadata_cols = [col for col in metadata_df.columns if col not in metadata_key] - merged_df = self.psms.merge( - metadata_df, left_on=psms_key, right_on=metadata_key, how="left" - ) - if source in self._psms["metadata"]: - logger.warning(f"{source} already exists in metadata. Overwriting.") - for col in metadata_cols: - merged_df["metadata"] = merged_df.apply( - lambda row: { - **row["metadata"], - source: ( - {col: row[col]} - if source not in row["metadata"] - else {**row["metadata"][source], col: row[col]} - ), - }, - axis=1, - ) - - self._psms["metadata"] = merged_df["metadata"]
- - -
-[docs] - def get_top_hits(self, n: int = 1): - """ - Get the top n hits based on the hit rank column. - If the hit rank column is not specified, returns the original PSMs. - - Parameters - ---------- - n : int, optional - The number of top hits to return. Default is 1. - - Returns - ------- - PsmContainer - A new PsmContainer object containing the top n hits. - """ - if self.hit_rank_column is None: - logger.warning("Rank column not specified. Return the original PSMs.") - return self.copy() - - psms = self.copy() - psms._psms = psms._psms[psms._psms[self.hit_rank_column] <= n] - return psms
- - -
-[docs] - def add_features( - self, - features_df: pd.DataFrame, - psms_key: Union[str, List[str]], - feature_key: Union[str, List[str]], - source: str, - suffix: Optional[str] = None, - ) -> None: - """Merge new features into the PSM DataFrame based on specified columns. - - This method performs a left join between the PSM data and feature data, - ensuring that all PSMs are preserved while adding new features. It handles - column name conflicts through optional suffixing and maintains feature source - tracking. - - Parameters - ---------- - features_df : pd.DataFrame - DataFrame containing new features to add. - psms_key : str or list of str - Column name(s) in the PSM data to merge on. - feature_key : str or list of str - Column name(s) in the features data to merge on. - source : str - Name of the source of the new features (e.g., 'deeplc', 'netmhc'). - suffix : str, optional - Suffix to add to the new columns if there's a name conflict. - Required when new feature columns have the same names as existing columns. - For example, if adding features from different sources (e.g., 'score' from - DeepLC and NetMHC), use suffixes like '_deeplc' or '_netmhc' to distinguish them. - - Returns - ------- - None - - Raises - ------ - ValueError - If duplicate columns exist without suffix. - If merging features changes the number of PSMs. - - Notes - ----- - The method follows these steps: - 1. Validates input and prepares merge keys - 2. Checks for column name conflicts - 3. Manages feature source: if the source already exists, it will be overwritten - 4. Performs left join merge - 5. Verifies data integrity - - Suffix Usage - ----------- - The suffix parameter is used to handle column name conflicts: - - When adding features from different sources that might have the same column names - - When you want to keep both the original and new features with the same name - - When you need to track the source of features in the column names - - If suffix is not provided and there are duplicate column names: - - The method will raise a ValueError - - You must either provide a suffix or rename the columns before adding - - Examples - -------- - >>> container = PsmContainer(...) - >>> # Adding features without suffix (no conflicts) - >>> features_df1 = pd.DataFrame({ - ... 'scan': [1, 2, 3], - ... 'feature1': [0.1, 0.2, 0.3], - ... 'feature2': [0.4, 0.5, 0.6] - ... }) - >>> container.add_features( - ... features_df1, - ... psms_key='scan', - ... feature_key='scan', - ... source='source1' - ... ) - >>> # Adding features with suffix (handling conflicts) - >>> features_df2 = pd.DataFrame({ - ... 'scan': [1, 2, 3], - ... 'score': [0.8, 0.9, 0.7], # This would conflict with existing 'score' - ... 'feature3': [0.7, 0.8, 0.9] - ... }) - >>> container.add_features( - ... features_df2, - ... psms_key='scan', - ... feature_key='scan', - ... source='source2', - ... suffix='_new' # 'score' becomes 'score_new' - ... ) - """ - if isinstance(psms_key, str): - psms_key = [psms_key] - - if isinstance(feature_key, str): - feature_key = [feature_key] - - new_feature_cols = [ - col for col in features_df.columns if col not in feature_key - ] - - for cols in new_feature_cols: - if cols in self._psms.columns: - logger.warning(f"Column '{cols}' already exists in PSM data.") - if suffix is None: - logger.warning("No suffix provided. Using default suffix ") - raise ValueError("Duplicate columns exist. No suffix provided.") - else: - logger.warning( - f"Suffix '{suffix}' provided. Using suffix '{suffix}'." - ) - logger.info(f"Adding {len(new_feature_cols)} new features from {source}.") - - if not new_feature_cols: - logger.warning("No new features to add. Check the feature key and PSMs key.") - logger.warning(f"Feature key: {feature_key}; PSMs key: {psms_key}") - - if source in self.rescoring_features: - logger.warning( - f"{source} already exists in rescoring features. Overwriting." - ) - self.drop_source(source) - - # TODO: reluctant logic - if suffix is None: - suffixes = ("", "") - else: - suffixes = ("", suffix) - - self.rescoring_features[source] = [ - col + suffixes[1] for col in new_feature_cols - ] - features_df = features_df.rename( - columns={col: col + suffixes[1] for col in new_feature_cols} - ) - original_len = len(self._psms) - # avoid merge the right key to the psms - self._psms = self._psms.merge( - features_df, left_on=psms_key, right_on=feature_key, how="left" - ) - - if feature_key != psms_key: - cols_to_drop = [ - col - for col in feature_key - if col not in psms_key and col in self._psms.columns - ] - if cols_to_drop: - logger.debug( - f"Dropping columns from feature_key not in psms_key: {cols_to_drop}" - ) - self._psms.drop(columns=cols_to_drop, inplace=True) - - if len(self._psms) != original_len: - raise ValueError( - "Merging features resulted in a change in the number of PSMs. Check for duplicate keys." - )
- - -
-[docs] - def add_features_by_index( - self, features_df: pd.DataFrame, source: str, suffix: Optional[str] = None - ) -> None: - """ - Merge new features into the PSM DataFrame based on the DataFrame index. - - Parameters - ---------- - features_df : pd.DataFrame - DataFrame containing new features to add. - source : str - Name of the source of the new features. - suffix : str, optional - Suffix to add to the new columns if there's a name conflict. - """ - new_feature_cols = [col for col in features_df.columns] - for col in new_feature_cols: - if col in self._psms.columns: - logger.warning(f"Column '{col}' already exists in PSM data.") - if suffix is None: - logger.warning("No suffix provided. Using default suffix.") - raise ValueError("Duplicate columns exist. No suffix provided.") - else: - logger.warning( - f"Suffix '{suffix}' provided. Using suffix '{suffix}'." - ) - - logger.info( - f"Adding {len(new_feature_cols)} new features from {source} by index." - ) - - if not new_feature_cols: - logger.warning("No new features to add.") - raise ValueError("No new features to add.") - - if source in self.rescoring_features: - logger.warning( - f"{source} already exists in rescoring features. Overwriting." - ) - self.drop_source(source) - - if suffix is None: - suffixes = ("", "") - else: - suffixes = ("", suffix) - - self.rescoring_features[source] = [ - col + suffixes[1] for col in new_feature_cols - ] - features_df.rename( - columns={col: col + suffixes[1] for col in new_feature_cols}, inplace=True - ) - original_len = len(self._psms) - self._psms = self._psms.merge( - features_df, - left_index=True, - right_index=True, - how="left", # Perform a left join to preserve all original PSM data - ) - - # Ensure that the merge did not change the number of rows in the PSM DataFrame - if len(self._psms) != original_len: - raise ValueError( - "Merging features resulted in a change in the number of PSMs. Check for duplicate indices." - )
- - -
-[docs] - def add_results( - self, - results_df: pd.DataFrame, - psms_key: Union[str, List[str]], - result_key: Union[str, List[str]], - ) -> None: - """ - Add results of rescore engine to the PSM DataFrame based on specified columns. - - Parameters - ---------- - results_df : pd.DataFrame - DataFrame containing new results to add. - psms_key : str or list of str - Column name(s) in the PSM data to merge on. - result_key : str or list of str - Column name(s) in the results data to merge on. - """ - if self.rescore_result_column is not None: - logger.warning("Rescore result column already exists. Overwriting.") - - if set(self._psms.columns) & set(results_df.columns): - raise ValueError( - "Duplicate columns exist. Please rename the columns in the results data." - ) - - self.rescore_result_column = result_key - self._psms = self._psms.merge( - results_df, - left_on=psms_key, - right_on=result_key, - how="left", - validate="one_to_one", - ) - self._psms.drop(columns=result_key, inplace=True) - logger.info(f"Added rescore results to PSM data.")
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-[docs] - def write_pin(self, output_file: str, source: List[str] = None) -> None: - """ - Write the PSM data to a Percolator input (PIN) file. - - Percolator accepts input in a simple tab-delimited format where each row contains features associated with a single PSM: - id <tab> label <tab> scannr <tab> feature1 <tab> ... <tab> featureN <tab> peptide <tab> proteinId1 <tab> .. <tab> proteinIdM - With header: - SpecID <tab> Label <tab> ScanNr <tab> Feature1 <tab> ... <tab> FeatureN <tab> Peptide <tab> Proteins - - Parameters - ---------- - output_file : str - The path to the output PIN file. - source : list of str, optional - List of feature sources to include. If None, include all sources. - - Returns - ------- - pd.DataFrame - The DataFrame written to the PIN file. - """ - df = self._psms.copy() - # Check if the label column is str - # Case1: label column is str - if df[self.label_column].dtype == "str": - df["PercolatorLabel"] = df[self.label_column].map({"True": 1, "False": -1}) - # Case2: label column is bool - elif df[self.label_column].dtype == "bool": - df["PercolatorLabel"] = df[self.label_column].map({True: 1, False: -1}) - else: - # try to convert to bool - logger.warning("Label column is not str or bool. Converting to bool.") - df["PercolatorLabel"] = ( - df[self.label_column].astype(bool).map({True: 1, False: -1}) - ) - logger.info("Writing PIN file to %s", output_file) - - feature_cols = [] - if source is None: - for _, cols in self.rescoring_features.items(): - feature_cols.extend(cols) - else: - for s in source: - if s not in self.rescoring_features: - raise ValueError(f"Source '{s}' not found in rescoring features.") - feature_cols.extend(self.rescoring_features[s]) - - pin_df = pd.DataFrame() - pin_df["SpecID"] = df[self.spectrum_column] - pin_df["Label"] = df["PercolatorLabel"] - pin_df["ScanNr"] = df[self.scan_column] - for col in feature_cols: - pin_df[col] = df[col] - - pin_df["Peptide"] = df[self.peptide_column] - pin_df["Proteins"] = df[self.protein_column].apply( - lambda x: ";".join(x) if isinstance(x, (list, tuple)) else x - ) - pin_df.to_csv(output_file, sep="\t", index=False) - logger.info("PIN file written to %s", output_file) - - return pin_df
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Source code for optimhc.utils

-# utils.py
-
-import pandas as pd
-import numpy as np
-from pathlib import Path
-from typing import List, Optional, Dict, Union
-from logging import getLogger
-
-logger = getLogger(__name__)
-
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-[docs] -def convert_pfm_to_pwm(pfm_filename, pseudocount=0.8, background_freqs=None): - """ - Convert a Position Frequency Matrix (PFM) file to a Position Weight Matrix (PWM). - - Parameters - ---------- - pfm_filename : str - The file path to the PFM file. - pseudocount : float, optional - The pseudocount to add to the PFM to avoid zero probabilities. Default is 0.8. - background_freqs : dict, optional - Dictionary containing the background frequencies for each amino acid. - If None, uses 1/20 for all. - - Returns - ------- - pd.DataFrame - DataFrame representation of the PWM. - - Notes - ----- - The conversion process involves: - 1. Adding pseudocounts to the PFM - 2. Converting to Position Probability Matrix (PPM) - 3. Converting to PWM using log2(PPM/background_freqs) - """ - # Default background frequencies if not provided - if background_freqs is None: - background_freqs = 1 / 20 - - pfm = pd.read_csv(pfm_filename, sep="\t", header=None, index_col=0) - pfm.drop(pfm.columns[-1], axis=1, inplace=True) # Drop any extraneous columns - pfm_pseudo = pfm + pseudocount - ppm = pfm_pseudo.div(pfm_pseudo.sum(axis=0), axis=1) - pwm = np.log2(ppm.div(list(background_freqs.values()))) - - return pwm
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-[docs] -def remove_pre_and_nxt_aa(peptide: str) -> str: - """ - Remove the pre and next amino acids from a peptide sequence. - - Parameters - ---------- - peptide : str - The peptide sequence with flanking amino acids. - Example: '.AANDAGYFNDEMAPIEVKTK.' - - Returns - ------- - str - The peptide sequence with flanking amino acids removed. - Example: 'AANDAGYFNDEMAPIEVKTK' - - Notes - ----- - This function removes any amino acids before the first '.' and after the last '.' - in the peptide sequence. - """ - import re - - return re.sub(r"^[^.]*\.|\.[^.]*$", "", peptide)
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-[docs] -def remove_modifications(peptide: str, keep_modification=None) -> str: - """ - Remove modifications from a peptide sequence, with an option to keep specific modifications. - - Parameters - ---------- - peptide : str - The peptide sequence with modifications in brackets. - Example: 'AANDAGYFNDEM[15.9949]APIEVK[42.0106]TK' - keep_modification : str or list, optional - The modification(s) to keep. If provided, only these modifications will be - preserved in the output sequence. Default is None. - - Returns - ------- - str - The peptide sequence with modifications removed or kept. - Example: 'AANDAGYFNDEMAPIEVKTK' (if keep_modification is None) - Example: 'AANDAGYFNDEM[15.9949]APIEVKTK' (if keep_modification=['15.9949']) - - Notes - ----- - Modifications are specified in square brackets after the amino acid. - If keep_modification is provided, only those specific modifications will be - preserved in the output sequence. - """ - import re - - if keep_modification is None: - return re.sub(r"\[.*?\]", "", peptide) - else: - if not isinstance(keep_modification, list): - keep_modification = [keep_modification] - - def replace_mod(match): - mod = match.group(0) - if any(keep in mod for keep in keep_modification): - return mod - return "" - - return re.sub(r"\[.*?\]", replace_mod, peptide)
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-[docs] -def preprocess_peptide(peptide: str) -> str: - """ - Preprocess the peptide sequence by removing flanking regions and modifications. - - Parameters - ---------- - peptide : str - Original peptide sequence with possible flanking regions and modifications. - Example: '.AANDAGYFNDEM[15.9949]APIEVK[42.0106]TK.' - - Returns - ------- - str - Cleaned peptide sequence without flanking regions and modifications. - Example: 'AANDAGYFNDEMAPIEVKTK' - - Notes - ----- - This function performs two operations in sequence: - 1. Removes flanking amino acids using remove_pre_and_nxt_aa - 2. Removes all modifications using remove_modifications - """ - peptide = remove_pre_and_nxt_aa(peptide) - peptide = remove_modifications(peptide) - return peptide
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-[docs] -def list_all_files_in_directory(directory_path: str) -> List[str]: - """ - Retrieve all files in the specified directory and return a list of file paths. - - Parameters - ---------- - directory_path : str - The path to the directory to search in. - Example: '/path/to/directory' - - Returns - ------- - list of str - List of absolute file paths found in the directory and its subdirectories. - Example: ['/path/to/directory/file1.txt', '/path/to/directory/subdir/file2.txt'] - - Notes - ----- - This function recursively searches through all subdirectories and returns - absolute paths for all files found. - """ - path = Path(directory_path) - file_list = [str(file) for file in path.rglob("*") if file.is_file()] - return file_list
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-[docs] -def extract_unimod_from_peptidoform(peptide: str, mod_dict: dict) -> tuple: - """ - Convert a modified peptide sequence into DeepLC format. - - Parameters - ---------- - peptide : str - The input peptide sequence with modifications in brackets. - Example: 'AANDAGYFNDEM[15.9949]APIEVK[42.0106]TK' - mod_dict : dict - Dictionary mapping modification names (in peptide) to corresponding Unimod names. - Example: {'15.9949': 'Oxidation', '42.0106': 'Acetyl'} - - Returns - ------- - tuple - (seq, modifications): - seq : str - The unmodified peptide sequence. - modifications : str - String of modifications formatted as `position|UnimodName`, separated by pipes `|`. - """ - clean_sequence = "" - modifications = [] - current_position = 0 - i = 0 - while i < len(peptide): - if peptide[i] == "[": - end = peptide.find("]", i) - if end == -1: - raise ValueError( - f"Invalid modification format in {peptide}: missing closing bracket." - ) - mod_name = peptide[i + 1 : end] - if mod_name not in mod_dict: - raise ValueError( - f"Modification '{mod_name}' not found in the dictionary." - ) - modifications.append(f"{current_position}|{mod_dict[mod_name]}") - i = end + 1 - else: - clean_sequence += peptide[i] - current_position += 1 - i += 1 - - modification_str = "|".join(modifications) - logger.debug(f"Original peptide: {peptide}") - logger.debug(f"Output clean_sequence: {clean_sequence}") - logger.debug(f"Output modifications: {modification_str}") - return clean_sequence, modification_str
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-[docs] -def convert_to_unimod_format(peptide: str, mod_dict: dict) -> str: - """ - Convert a modified peptide sequence into Unimod format. - - Parameters - ---------- - peptide : str - The input peptide sequence with modifications in brackets. - Example: 'AANDAGYFNDEM[15.9949]APIEVK[42.0106]TK' - mod_dict : dict - Dictionary mapping modification names (in peptide) to corresponding Unimod names. - Example: {'15.9949': 'UNIMOD:4', '42.0106': 'UNIMOD:1'} - - Returns - ------- - str - The peptide sequence formatted for Unimod. - Example: 'AANDAGYFNDEM[UNIMOD:4]APIEVK[UNIMOD:1]TK' - - Notes - ----- - This function replaces the modification names in brackets with their - corresponding Unimod identifiers while preserving the peptide sequence - structure. - """ - res = peptide - for key, value in mod_dict.items(): - res = res.replace(f"[{key}]", f"[{value}]") - logger.debug(f"Original peptide: {peptide}") - logger.debug(f"Output peptide: {res}") - return res
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Source code for optimhc.visualization.plot_features

-import numpy as np
-import matplotlib.pyplot as plt
-import logging
-from itertools import cycle
-from matplotlib.patches import Patch
-from optimhc.psm_container import PsmContainer
-import seaborn as sns
-from optimhc.visualization.save_or_show_plot import save_or_show_plot
-
-logger = logging.getLogger(__name__)
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-[docs] -def plot_feature_importance( - models, rescoring_features, save_path=None, sort=False, error=False, **kwargs -): - """ - Unified function to plot average feature importance across multiple models. - - This function supports: - - Linear models (e.g., Linear SVR) which provide an 'estimator' attribute with a 'coef_'. - The absolute value of the coefficients is used for importance, and hatch patterns are applied - to differentiate between positive and negative coefficients. - - XGBoost models which provide a 'feature_importances_' attribute. Since these values are - always positive, no hatch patterns are applied. - - Parameters - ---------- - models : list - A list of model objects. - For linear models, each model should have an 'estimator' with 'coef_'. - For XGBoost models, each model should have a 'feature_importances_' attribute. - rescoring_features : dict - A dictionary where keys are sources and values are lists of features. - save_path : str, optional - If provided, saves the plot to the specified path. - sort : bool, optional - If True, sorts the features by their importance in descending order. - Default is False. - error : bool, optional - If True, adds error bars to the plot. Default is False. - **kwargs : dict - Additional plotting parameters such as 'figsize' and 'dpi'. - - Notes - ----- - The function automatically detects the model type based on the presence of the corresponding attribute. - For linear models, it uses hatch patterns to differentiate between positive and negative coefficients. - For XGBoost models, it uses solid bars since the importances are always positive. - """ - # Determine the model type based on the first model in the list. - if hasattr(models[0].estimator, "coef_"): - model_type = "linear" - elif hasattr(models[0].estimator, "feature_importances_"): - model_type = "xgb" - else: - raise ValueError( - "Model type not recognized. Model must have 'estimator.coef_' for linear models or " - "'estimator.feature_importances_' for XGBoost models." - ) - - if model_type == "linear": - feature_importances = [] - for model in models: - coefficients = model.estimator.coef_ - feature_importances.append(np.abs(coefficients).mean(axis=0)) - logger.debug(f"Model coefficients shape: {coefficients.shape}") - - average_feature_importance = np.mean(feature_importances, axis=0) - std_feature_importance = np.std(feature_importances, axis=0) - feature_signs = np.mean( - [model.estimator.coef_.mean(axis=0) for model in models], axis=0 - ) - - elif model_type == "xgb": - feature_importances = [] - for model in models: - # Use the XGBoost feature importances directly as they are always positive - imp = model.estimator.feature_importances_ - feature_importances.append(imp) - logger.debug(f"Model feature importances shape: {imp.shape}") - - average_feature_importance = np.mean(feature_importances, axis=0) - std_feature_importance = np.std(feature_importances, axis=0) - feature_signs = np.ones_like(average_feature_importance) - - logger.debug( - f"Total rescoring features: {len(sum(rescoring_features.values(), []))}" - ) - logger.debug( - f"Average feature importance length: {len(average_feature_importance)}" - ) - logger.debug(f"Features: {sum(rescoring_features.values(), [])}") - - figsize = kwargs.get("figsize", (15, 10)) - dpi = kwargs.get("dpi", 300) - - all_features = [] - all_importances = [] - all_errors = [] - all_colors = [] - all_hatches = [] # Hatch patterns will be applied only for linear models. - - color_cycle = cycle(plt.cm.tab10.colors) - - for source, features in rescoring_features.items(): - color = next(color_cycle) - indices = [ - i - for i, name in enumerate(sum(rescoring_features.values(), [])) - if name in features - ] - source_importances = average_feature_importance[indices] - source_std = std_feature_importance[indices] - - if model_type == "linear": - source_signs = feature_signs[indices] - - if sort: - sorted_indices = np.argsort(-source_importances) - else: - sorted_indices = np.arange(len(features)) - - sorted_features = [features[i] for i in sorted_indices] - sorted_importances = source_importances[sorted_indices] - sorted_std = source_std[sorted_indices] - - all_features.extend(sorted_features) - all_importances.extend(sorted_importances) - all_errors.extend(sorted_std) - all_colors.extend([color] * len(sorted_features)) - - if model_type == "linear": - # For linear models, use hatch patterns to differentiate positive and negative coefficients. - # An empty hatch ('') for positive and '\\' for negative coefficients. - sorted_signs = source_signs[sorted_indices] - all_hatches.extend(["" if sign >= 0 else "\\\\" for sign in sorted_signs]) - else: - all_hatches.extend([""] * len(sorted_features)) - - fig, ax = plt.subplots(figsize=figsize, dpi=dpi) - if error: - bars = ax.barh( - all_features, all_importances, xerr=all_errors, color=all_colors, capsize=5 - ) - else: - bars = ax.barh(all_features, all_importances, color=all_colors) - - if model_type == "linear": - for bar, hatch in zip(bars, all_hatches): - bar.set_hatch(hatch) - legend_hatches = [ - Patch(facecolor="white", edgecolor="black", hatch="", label="Positive"), - Patch(facecolor="white", edgecolor="black", hatch="\\\\", label="Negative"), - ] - legend_colors = [ - Patch(facecolor=color, edgecolor="black", label=source) - for color, source in zip(plt.cm.tab10.colors, rescoring_features.keys()) - ] - ax.legend(handles=legend_hatches + legend_colors, loc="best") - else: - legend_colors = [ - Patch(facecolor=color, edgecolor="black", label=source) - for color, source in zip(plt.cm.tab10.colors, rescoring_features.keys()) - ] - ax.legend(handles=legend_colors, loc="best") - - ax.set_xlabel("Average Feature Importance") - ax.set_ylabel("Feature") - - save_or_show_plot(save_path, logger)
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-[docs] -def visualize_feature_correlation(psms: PsmContainer, save_path=None, **kwargs): - """ - Visualize the correlation between features in a DataFrame using a heatmap. - - Parameters - ---------- - psms : PsmContainer - A PsmContainer object containing the features to visualize. - save_path : str, optional - The file path to save the plot. If not provided, the plot is displayed. - **kwargs : dict - Additional plotting parameters such as `figsize` and `dpi`, etc. - - Notes - ----- - This function: - 1. Extracts all rescoring features from the PsmContainer - 2. Calculates the correlation matrix between features - 3. Creates a heatmap visualization of the correlations - 4. Uses a coolwarm colormap to show positive and negative correlations - """ - figsize = kwargs.get("figsize", (40, 36)) - dpi = kwargs.get("dpi", 300) - - rescoring_features = [ - item for sublist in psms.rescoring_features.values() for item in sublist - ] - fig, ax = plt.subplots(figsize=figsize, dpi=dpi) - corr = psms.psms[rescoring_features].corr() - # sns.heatmap(corr, annot=True, fmt=".2f", cmap='coolwarm', ax=ax) - sns.heatmap(corr, cmap="coolwarm", ax=ax) - ax.set_title("Feature Correlation Heatmap") - - save_or_show_plot(save_path, logger)
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Source code for optimhc.visualization.plot_roc

-import os
-import matplotlib.pyplot as plt
-from optimhc.visualization.save_or_show_plot import save_or_show_plot
-import logging
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-logger = logging.getLogger(__name__)
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-[docs] -def plot_qvalues( - results, - save_path=None, - dpi=300, - figsize=(15, 10), - threshold=0.05, - colors=None, - **kwargs, -): - """ - Plot q-values for the given results. - - Parameters - ---------- - results : object or list - A list of results objects or a single result object. - Each result object should have a method `plot_qvalues`. - save_path : str, optional - If provided, saves the plot to the specified path. - dpi : int, optional - The resolution of the plot. Default is 300. - figsize : tuple, optional - The size of the figure. Default is (15, 10). - threshold : float, optional - The q-value threshold for plotting. Default is 0.05. - colors : list, optional - A list of colors for the plots. If not provided, uses default colors. - **kwargs : dict - Additional plotting parameters. - - Returns - ------- - None - The function displays or saves the plot. - - Notes - ----- - This function: - 1. Creates a figure with two subplots for PSMs and peptides - 2. Plots q-values for each result with different colors - 3. Adds legends and titles to each subplot - 4. Saves or displays the plot based on save_path - """ - if not isinstance(results, list): - results = [results] - - if colors is None: - colors = [ - "#1f77b4", - "#ff7f0e", - "#2ca02c", - "#d62728", - "#9467bd", - "#8c564b", - "#e377c2", - "#7f7f7f", - "#bcbd22", - "#17becf", - ] - - fig, axs = plt.subplots(1, 2, figsize=figsize, dpi=dpi) - - for i, result in enumerate(results): - for ax, level in zip(axs, ["psms", "peptides"]): - result.plot_qvalues( - level=level, - c=colors[i % len(colors)], - ax=ax, - threshold=threshold, - label=f"Result {i+1}" if len(results) > 1 else "Results", - linewidth=1, - **kwargs, - ) - ax.legend(frameon=False) - ax.set_title(f"{level}") - - plt.tight_layout() - return save_or_show_plot(save_path, logger)
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Source code for optimhc.visualization.plot_tdc_distribution

-import matplotlib.pyplot as plt
-import seaborn as sns
-import numpy as np
-import logging
-from optimhc.psm_container import PsmContainer
-from optimhc.visualization.save_or_show_plot import save_or_show_plot
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-logger = logging.getLogger(__name__)
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-[docs] -def visualize_target_decoy_features( - psms: PsmContainer, num_cols=5, save_path=None, **kwargs -): - """ - Visualize the distribution of features in a DataFrame using kernel density estimation plots. - - Parameters - ---------- - psms : PsmContainer - A PsmContainer object containing the features to visualize. - num_cols : int, optional - The number of columns in the plot grid. Default is 5. - save_path : str, optional - The file path to save the plot. If not provided, the plot is displayed. - **kwargs : dict - Additional plotting parameters such as `figsize` and `dpi`, etc. - - Notes - ----- - This function: - 1. Extracts rescoring features from the PsmContainer - 2. Filters out features with only one unique value - 3. Creates a grid of plots showing the distribution of each feature - 4. Separates target and decoy PSMs in each plot - 5. Uses kernel density estimation to show the distribution shape - """ - rescoring_features = [ - item - for sublist in psms.rescoring_features.values() - for item in sublist - if item != psms.hit_rank_column - ] - - # drop features that only have one value - rescoring_features = [ - feature - for feature in rescoring_features - if len(psms.psms[feature].unique()) > 1 - ] - - num_features = len(rescoring_features) - num_rows = (num_features + num_cols - 1) // num_cols - - figsize = kwargs.get("figsize", (15, num_rows * 15 / num_cols)) - dpi = kwargs.get("dpi", 300) - - fig, axes = plt.subplots(num_rows, num_cols, figsize=figsize, dpi=dpi) - axes = axes.flatten() - - psms_top_hits = psms.psms[psms.psms[psms.hit_rank_column] == 1].copy() - num_true_hits = len(psms_top_hits[psms_top_hits[psms.label_column] == True]) - num_decoys = len(psms_top_hits[psms_top_hits[psms.label_column] == False]) - logger.debug(f"Number of true hits: {num_true_hits}") - logger.debug(f"Number of decoys: {num_decoys}") - psms_top_hits[psms.label_column] = psms_top_hits[psms.label_column].map( - {True: "Target", False: "Decoy"} - ) - - for i, feature in enumerate(rescoring_features): - try: - ax = axes[i] - sns.histplot( - data=psms_top_hits, - x=feature, - hue=psms.label_column, - ax=ax, - bins="auto", - common_bins=True, - multiple="dodge", - fill=True, - alpha=0.3, - stat="frequency", - kde=True, - linewidth=0, - ) - ax.set_title(feature) - ax.set_xlabel("") - ax.set_ylabel("") - - except Exception as e: - logger.error(f"Error plotting feature {feature}: {e}") - ax.set_visible(False) - - for j in range(i + 1, len(axes)): - fig.delaxes(axes[j]) - - save_or_show_plot(save_path, logger)
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Source code for optimhc.visualization.save_or_show_plot

-import os
-import matplotlib.pyplot as plt
-
-
-
-[docs] -def save_or_show_plot(save_path, logger, tight_layout=True): - if tight_layout: - plt.tight_layout() - if save_path: - os.makedirs(os.path.dirname(save_path), exist_ok=True) - plt.savefig(save_path, bbox_inches="tight") - logger.info(f"Plot saved to {save_path}") - else: - plt.show()
- -
- -
-
- -
-
-
-
- - - - \ No newline at end of file diff --git a/docs/source/_build/html/_sources/api.rst.txt b/docs/source/_build/html/_sources/api.rst.txt deleted file mode 100644 index 004ab07..0000000 --- a/docs/source/_build/html/_sources/api.rst.txt +++ /dev/null @@ -1,141 +0,0 @@ -API Reference -============ - -Core Modules ------------- - -.. automodule:: optimhc.core - :members: - :undoc-members: - :show-inheritance: - -Logging -------- - -.. automodule:: optimhc.core.logging_helper - :members: - :undoc-members: - :show-inheritance: - -CLI Interface ------------- - -.. automodule:: optimhc.cli - :members: - :undoc-members: - :show-inheritance: - - -PSM Container ------------- - -.. automodule:: optimhc.psm_container - :members: - :undoc-members: - :show-inheritance: - -Utilities --------- - -.. automodule:: optimhc.utils - :members: - :undoc-members: - :show-inheritance: - -Parser Modules -------------- - -.. automodule:: optimhc.parser - :members: - :undoc-members: - :show-inheritance: - -Parser Submodules -~~~~~~~~~~~~~~~ - -.. automodule:: optimhc.parser.pin - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.parser.pepxml - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.parser.mzml - :members: - :undoc-members: - :show-inheritance: - -Feature Generator ---------------- - -.. automodule:: optimhc.feature_generator - :members: - :undoc-members: - :show-inheritance: - -Feature Generator Submodules -~~~~~~~~~~~~~~~~~~~~~~~~~ - -.. automodule:: optimhc.feature_generator.base_feature_generator - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.basic - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.DeepLC - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.mhcflurry - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.netMHCpan - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.netMHCIIpan - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.overlapping_peptide - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.PWM - :members: - :undoc-members: - :show-inheritance: - -.. automodule:: optimhc.feature_generator.spectra_similarity - :members: - :undoc-members: - :show-inheritance: - -Rescore Modules --------------- - -.. automodule:: optimhc.rescore - :members: - :undoc-members: - :show-inheritance: - -Visualization ------------- - -.. automodule:: optimhc.visualization - :members: - :undoc-members: - :show-inheritance: \ No newline at end of file diff --git a/docs/source/_build/html/_sources/examples.rst.txt b/docs/source/_build/html/_sources/examples.rst.txt deleted file mode 100644 index 4b7c683..0000000 --- a/docs/source/_build/html/_sources/examples.rst.txt +++ /dev/null @@ -1,4 +0,0 @@ -Examples -======== - -Example notebooks and code will be added here. \ No newline at end of file diff --git a/docs/source/_build/html/_sources/index.rst.txt b/docs/source/_build/html/_sources/index.rst.txt deleted file mode 100644 index 1116cb6..0000000 --- a/docs/source/_build/html/_sources/index.rst.txt +++ /dev/null @@ -1,32 +0,0 @@ -Welcome to optiMHC's documentation! -================================ - -.. toctree:: - :maxdepth: 2 - :caption: Contents: - - installation - usage - api - examples - -Introduction ------------- - -optiMHC is a high-performance rescoring pipeline for immunopeptidomics data to significantly enhance peptide identification performance. - -Features --------- - -* High-performance peptide identification -* Advanced rescoring algorithms -* Comprehensive documentation -* Easy to use API - -Indices and tables -================== - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` - diff --git a/docs/source/_build/html/_sources/installation.rst.txt b/docs/source/_build/html/_sources/installation.rst.txt deleted file mode 100644 index 97fab37..0000000 --- a/docs/source/_build/html/_sources/installation.rst.txt +++ /dev/null @@ -1,20 +0,0 @@ -Installation -============ - -Requirements ------------- - -* Python 3.9 or higher -* pip or conda - - -Development Installation ----------------------- - -To install the development version: - -.. code-block:: bash - - git clone https://github.com/yourusername/optimhc.git - cd optimhc - pip install -e . \ No newline at end of file diff --git a/docs/source/_build/html/_sources/usage.rst.txt b/docs/source/_build/html/_sources/usage.rst.txt deleted file mode 100644 index d0c08a9..0000000 --- a/docs/source/_build/html/_sources/usage.rst.txt +++ /dev/null @@ -1,4 +0,0 @@ -Usage -===== - -Usage instructions will be added here. \ No newline at end of file diff --git a/docs/source/_build/html/_static/_sphinx_javascript_frameworks_compat.js b/docs/source/_build/html/_static/_sphinx_javascript_frameworks_compat.js deleted file mode 100644 index 8141580..0000000 --- a/docs/source/_build/html/_static/_sphinx_javascript_frameworks_compat.js +++ /dev/null @@ -1,123 +0,0 @@ -/* Compatability shim for jQuery and underscores.js. - * - * Copyright Sphinx contributors - * Released under the two clause BSD licence - */ - -/** - * small helper function to urldecode strings - * - * See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Global_Objects/decodeURIComponent#Decoding_query_parameters_from_a_URL - */ -jQuery.urldecode = function(x) { - if (!x) { - return x - } - return decodeURIComponent(x.replace(/\+/g, ' ')); -}; - -/** - * small helper function to urlencode strings - */ -jQuery.urlencode = encodeURIComponent; - -/** - * This function returns the parsed url parameters of the - * current request. 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