From 08fa8d464ca9af77b39b2a481c13e01ff0ac2c70 Mon Sep 17 00:00:00 2001 From: Judith Bernett Date: Thu, 22 Jan 2026 15:59:07 +0100 Subject: [PATCH 1/3] new versions --- Dockerfile | 2 +- poetry.lock | 510 ++++++++++++++++++++++++++++------------------- requirements.txt | 43 ++-- 3 files changed, 330 insertions(+), 225 deletions(-) diff --git a/Dockerfile b/Dockerfile index 21e59f8c..0daefc19 100644 --- a/Dockerfile +++ b/Dockerfile @@ -4,7 +4,7 @@ # The builder image, used to build the virtual environment FROM python:3.13-bookworm AS builder -RUN pip install poetry==2.2.1 +RUN pip install poetry==2.3.1 # POETRY_CACHE_DIR: When removing the cache folder, make sure this is done in the same RUN command. 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"sha256:00492545a1402b09d4858605ba190ea33243d361e2b01c9c296ce06b5c3325f3"}, ] [[package]] diff --git a/requirements.txt b/requirements.txt index 930ff6d7..eaf80e51 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,6 +1,7 @@ aiohappyeyeballs==2.6.1 ; python_version >= "3.11" and python_version < "3.14" aiohttp==3.13.3 ; python_version >= "3.11" and python_version < "3.14" aiosignal==1.4.0 ; python_version >= "3.11" and python_version < "3.14" +annotated-types==0.7.0 ; python_version >= "3.11" and python_version < "3.14" anyio==4.12.1 ; python_version >= "3.11" and python_version < "3.14" attrs==25.4.0 ; python_version >= "3.11" and python_version < "3.14" backports-tarfile==1.2.0 ; python_version == "3.11" @@ -11,14 +12,17 @@ certifi==2026.1.4 ; python_version >= "3.11" and python_version < "3.14" cffi==2.0.0 ; python_version >= "3.11" and python_version < "3.14" and (platform_python_implementation != "PyPy" or sys_platform == "darwin") and (sys_platform == "linux" or sys_platform == "darwin") charset-normalizer==3.4.4 ; python_version >= "3.11" and python_version < "3.14" cleo==2.1.0 ; python_version >= "3.11" and python_version < "3.14" +click==8.3.1 ; python_version >= "3.11" and python_version < "3.14" colorama==0.4.6 ; python_version >= "3.11" and python_version < "3.14" and (platform_system == "Windows" or sys_platform == "win32" or os_name == "nt") contourpy==1.3.3 ; python_version >= "3.11" and python_version < "3.14" crashtest==0.4.1 ; python_version >= "3.11" and python_version < "3.14" cryptography==46.0.3 ; python_version >= "3.11" and python_version < "3.14" and sys_platform == "linux" +cuda-bindings==12.9.4 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" +cuda-pathfinder==1.3.3 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" curve-curator==0.6.0 ; python_version >= "3.11" and python_version < "3.14" cycler==0.12.1 ; python_version >= "3.11" and python_version < "3.14" distlib==0.4.0 ; python_version >= "3.11" and python_version < "3.14" -dulwich==0.24.10 ; python_version >= "3.11" and python_version < "3.14" +dulwich==0.25.2 ; python_version >= "3.11" and python_version < "3.14" fastjsonschema==2.21.2 ; python_version >= "3.11" and python_version < "3.14" filelock==3.20.3 ; python_version >= "3.11" and python_version < "3.14" findpython==0.7.1 ; python_version >= "3.11" and python_version < "3.14" @@ -26,6 +30,8 @@ flaky==3.8.1 ; python_version >= "3.11" and python_version < "3.14" fonttools==4.61.1 ; python_version >= "3.11" and python_version < "3.14" frozenlist==1.8.0 ; python_version >= "3.11" and python_version < "3.14" fsspec==2026.1.0 ; python_version >= "3.11" and python_version < "3.14" +gitdb==4.0.12 ; python_version >= "3.11" and python_version < "3.14" +gitpython==3.1.46 ; python_version >= "3.11" and python_version < "3.14" h11==0.16.0 ; python_version >= "3.11" and python_version < "3.14" httpcore==1.0.9 ; python_version >= "3.11" and python_version < "3.14" httpx==0.28.1 ; python_version >= "3.11" and python_version < "3.14" @@ -45,6 +51,7 @@ kiwisolver==1.4.9 ; python_version >= "3.11" and python_version < "3.14" lightning-utilities==0.15.2 ; python_version >= "3.11" and python_version < "3.14" markupsafe==3.0.3 ; python_version >= "3.11" and python_version < "3.14" matplotlib==3.10.8 ; python_version >= "3.11" and python_version < "3.14" +mock==5.2.0 ; python_version >= "3.11" and python_version < "3.14" more-itertools==10.8.0 ; python_version >= "3.11" and python_version < "3.14" mpmath==1.3.0 ; python_version >= "3.11" and python_version < "3.14" msgpack==1.1.2 ; python_version >= "3.11" and python_version < "3.14" @@ -65,23 +72,26 @@ nvidia-cusparse-cu12==12.5.8.93 ; python_version >= "3.11" and python_version < nvidia-cusparselt-cu12==0.7.1 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" nvidia-nccl-cu12==2.27.5 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" nvidia-nvjitlink-cu12==12.8.93 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" -nvidia-nvshmem-cu12==3.3.20 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" +nvidia-nvshmem-cu12==3.4.5 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" nvidia-nvtx-cu12==12.8.90 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" -packaging==25.0 ; python_version >= "3.11" and python_version < "3.14" +packaging==26.0 ; python_version >= "3.11" and python_version < "3.14" pandas==2.3.3 ; python_version >= "3.11" and python_version < "3.14" patsy==1.0.2 ; python_version >= "3.11" and python_version < "3.14" -pbs-installer==2025.12.17 ; python_version >= "3.11" and python_version < "3.14" +pbs-installer==2026.1.14 ; python_version >= "3.11" and python_version < "3.14" pillow==12.1.0 ; python_version >= "3.11" and python_version < "3.14" pkginfo==1.12.1.2 ; python_version >= "3.11" and python_version < "3.14" platformdirs==4.5.1 ; python_version >= "3.11" and python_version < "3.14" -plotly==6.5.1 ; python_version >= "3.11" and python_version < "3.14" +plotly==6.5.2 ; python_version >= "3.11" and python_version < "3.14" pluggy==1.6.0 ; python_version >= "3.11" and python_version < "3.14" -poetry-core==2.2.1 ; python_version >= "3.11" and python_version < "3.14" -poetry==2.2.1 ; python_version >= "3.11" and python_version < "3.14" +poetry-core==2.3.0 ; python_version >= "3.11" and python_version < "3.14" +poetry==2.3.1 ; python_version >= "3.11" and python_version < "3.14" propcache==0.4.1 ; python_version >= "3.11" and python_version < "3.14" +protobuf==6.33.4 ; python_version >= "3.11" and python_version < "3.14" psutil==7.2.1 ; python_version >= "3.11" and python_version < "3.14" -pycparser==2.23 ; python_version >= "3.11" and python_version < "3.14" and implementation_name != "PyPy" and (platform_python_implementation != "PyPy" or sys_platform == "darwin") and (sys_platform == "linux" or sys_platform == "darwin") -pyparsing==3.3.1 ; python_version >= "3.11" and python_version < "3.14" +pycparser==3.0 ; python_version >= "3.11" and python_version < "3.14" and implementation_name != "PyPy" and (platform_python_implementation != "PyPy" or sys_platform == "darwin") and (sys_platform == "linux" or sys_platform == "darwin") +pydantic-core==2.41.5 ; python_version >= "3.11" and python_version < "3.14" +pydantic==2.12.5 ; python_version >= "3.11" and python_version < "3.14" +pyparsing==3.3.2 ; python_version >= "3.11" and python_version < "3.14" pyproject-hooks==1.2.0 ; python_version >= "3.11" and python_version < "3.14" pytest==7.4.4 ; python_version >= "3.11" and python_version < "3.14" python-dateutil==2.9.0.post0 ; python_version >= "3.11" and python_version < "3.14" @@ -97,26 +107,31 @@ scikit-posthocs==0.11.4 ; python_version >= "3.11" and python_version < "3.14" scipy==1.17.0 ; python_version >= "3.11" and python_version < "3.14" seaborn==0.13.2 ; python_version >= "3.11" and python_version < "3.14" secretstorage==3.5.0 ; python_version >= "3.11" and python_version < "3.14" and sys_platform == "linux" -setuptools==80.9.0 ; python_version >= "3.11" and python_version < "3.14" +sentry-sdk==2.50.0 ; python_version >= "3.11" and python_version < "3.14" +setuptools==80.10.1 ; python_version >= "3.11" and python_version < "3.14" shellingham==1.5.4 ; python_version >= "3.11" and python_version < "3.14" six==1.17.0 ; python_version >= "3.11" and python_version < "3.14" -starlette==0.51.0 ; python_version >= "3.11" and python_version < "3.14" +smmap==5.0.2 ; python_version >= "3.11" and python_version < "3.14" +starlette==0.52.1 ; python_version >= "3.11" and python_version < "3.14" statsmodels==0.14.6 ; python_version >= "3.11" and python_version < "3.14" +subword-nmt==0.3.8 ; python_version >= "3.11" and python_version < "3.14" sympy==1.14.0 ; python_version >= "3.11" and python_version < "3.14" threadpoolctl==3.6.0 ; python_version >= "3.11" and python_version < "3.14" toml==0.10.2 ; python_version >= "3.11" and python_version < "3.14" tomlkit==0.14.0 ; python_version >= "3.11" and python_version < "3.14" torch-geometric==2.7.0 ; python_version >= "3.11" and python_version < "3.14" -torch==2.9.1 ; python_version >= "3.11" and python_version < "3.14" +torch==2.10.0 ; python_version >= "3.11" and python_version < "3.14" torchmetrics==1.8.2 ; python_version >= "3.11" and python_version < "3.14" tornado==6.5.4 ; python_version >= "3.11" and python_version < "3.14" and sys_platform != "emscripten" tqdm==4.67.1 ; python_version >= "3.11" and python_version < "3.14" -triton==3.5.1 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" -trove-classifiers==2026.1.12.15 ; python_version >= "3.11" and python_version < "3.14" +triton==3.6.0 ; python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and platform_machine == "x86_64" +trove-classifiers==2026.1.14.14 ; python_version >= "3.11" and python_version < "3.14" typing-extensions==4.15.0 ; python_version >= "3.11" and python_version < "3.14" +typing-inspection==0.4.2 ; python_version >= "3.11" and python_version < "3.14" tzdata==2025.3 ; python_version >= "3.11" and python_version < "3.14" urllib3==2.6.3 ; python_version >= "3.11" and python_version < "3.14" virtualenv==20.36.1 ; python_version >= "3.11" and python_version < "3.14" +wandb==0.24.0 ; python_version >= "3.11" and python_version < "3.14" xattr==1.3.0 ; python_version >= "3.11" and python_version < "3.14" and sys_platform == "darwin" xxhash==3.6.0 ; python_version >= "3.11" and python_version < "3.14" xyzservices==2025.11.0 ; python_version >= "3.11" and python_version < "3.14" From 77bd8a67de8b314ea9cc239dadf43fc7dbcb6f98 Mon Sep 17 00:00:00 2001 From: Judith Bernett Date: Thu, 22 Jan 2026 16:01:59 +0100 Subject: [PATCH 2/3] updating to v1.4.2, too --- docs/conf.py | 5 +++-- pyproject.toml | 2 +- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/docs/conf.py b/docs/conf.py index b5f3d2d4..8e21b68a 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -1,5 +1,6 @@ #!/usr/bin/env python """Configuration file for the Sphinx documentation builder.""" + # mypy: ignore-errors # drevalpy documentation build configuration file # @@ -56,9 +57,9 @@ # the built documents. # # The short X.Y version. -version = "1.4.1" +version = "1.4.2" # The full version, including alpha/beta/rc tags. -release = "1.4.1" +release = "1.4.2" # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/pyproject.toml b/pyproject.toml index 17a62ab4..d6056275 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "drevalpy" -version = "1.4.1" +version = "1.4.2" description = "Drug response evaluation of cancer cell line drug response models in a fair setting" authors = ["DrEvalPy development team"] license = "GPL-3.0" From e442d39d408dcf87c77f818f3fbbf7f1bcba3a85 Mon Sep 17 00:00:00 2001 From: Judith Bernett Date: Thu, 22 Jan 2026 16:04:31 +0100 Subject: [PATCH 3/3] updating to new black conventions --- drevalpy/datasets/featurizer/create_molgnet_embeddings.py | 1 + drevalpy/models/MOLIR/molir.py | 4 ++-- drevalpy/models/SuperFELTR/superfeltr.py | 2 +- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/drevalpy/datasets/featurizer/create_molgnet_embeddings.py b/drevalpy/datasets/featurizer/create_molgnet_embeddings.py index 23b320a0..2d337e80 100644 --- a/drevalpy/datasets/featurizer/create_molgnet_embeddings.py +++ b/drevalpy/datasets/featurizer/create_molgnet_embeddings.py @@ -4,6 +4,7 @@ Creates MolGNet embeddings for molecules given their SMILES strings. This module needs torch_scatter. python create_molgnet_embeddings.py dataset_name --checkpoint meta/MolGNet.pt --data_path data """ + import argparse import math import os diff --git a/drevalpy/models/MOLIR/molir.py b/drevalpy/models/MOLIR/molir.py index 62e76d87..4aaab346 100644 --- a/drevalpy/models/MOLIR/molir.py +++ b/drevalpy/models/MOLIR/molir.py @@ -183,13 +183,13 @@ def predict( cell_line_input=cell_line_input, drug_input=drug_input, ) - (gene_expression, mutations, cnvs) = ( + gene_expression, mutations, cnvs = ( input_data["gene_expression"], input_data["mutations"], input_data["copy_number_variation_gistic"], ) - (gene_expression, mutations, cnvs) = filter_and_sort_omics( + gene_expression, mutations, cnvs = filter_and_sort_omics( model=self, gene_expression=gene_expression, mutations=mutations, cnvs=cnvs, cell_line_input=cell_line_input ) diff --git a/drevalpy/models/SuperFELTR/superfeltr.py b/drevalpy/models/SuperFELTR/superfeltr.py index 59da1e1d..6334dfc5 100644 --- a/drevalpy/models/SuperFELTR/superfeltr.py +++ b/drevalpy/models/SuperFELTR/superfeltr.py @@ -237,7 +237,7 @@ def predict( mutations = input_data["mutations"] cnvs = input_data["copy_number_variation_gistic"] - (gene_expression, mutations, cnvs) = filter_and_sort_omics( + gene_expression, mutations, cnvs = filter_and_sort_omics( model=self, gene_expression=gene_expression, mutations=mutations, cnvs=cnvs, cell_line_input=cell_line_input )