diff --git a/abcfold/abcfold.py b/abcfold/abcfold.py index c32fb05..7bd9e96 100644 --- a/abcfold/abcfold.py +++ b/abcfold/abcfold.py @@ -1,6 +1,7 @@ import configparser import json import os +import re import shutil import socketserver import sys @@ -156,11 +157,12 @@ def run(args, config, defaults, config_file): ) if af3_success: + pattern = re.compile(f"^{name}.*", re.IGNORECASE) af3_out_dir = list( [ dir_ - for dir_ in args.output_dir.glob(f"*{name.lower()}*") - if dir_.is_dir() + for dir_ in args.output_dir.glob("*") + if dir_.is_dir() and pattern.match(dir_.name) ] )[0] ao = AlphafoldOutput(af3_out_dir, input_params, name) diff --git a/abcfold/alphafold3/run_alphafold3.py b/abcfold/alphafold3/run_alphafold3.py index 61f44a6..4af2334 100644 --- a/abcfold/alphafold3/run_alphafold3.py +++ b/abcfold/alphafold3/run_alphafold3.py @@ -109,6 +109,7 @@ def generate_af3_cmd( --json_path=/root/af_input/{input_json.name} \ --model_dir=/root/models \ --output_dir=/root/af_output \ + --db_dir=/root/public_databases \ --num_diffusion_samples {number_of_models}\ --num_recycles {num_recycles} """ diff --git a/pyproject.toml b/pyproject.toml index 7a3ff14..d7ace81 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "abcfold" -version = "1.0.8" +version = "1.0.9" description = "Input processing tools for AlphaFold3, Boltz and Chai-1" readme = "README.md" license = { text = "BSD License" }