OneScience-Group/SurfDock

1homework2inference_out_dir_not_specified3.plotly_cache4.DS_store5renew.sh6tmux_renew.sh7images8# Byte-compiled / optimized / DLL files9__pycache__/10*.py[cod]11*$py.class12# tools13comp_surface/tools/transfer14comp_surface/tools/transfer/*15./comp_surface/tools/transfer16./comp_surface/tools/transfer/*17# log file18./*/*.log19./*/*.LOG20./*/*.txt21**/*.txt22esm23esm/*24# C extensions25*.so26.so3_*27best_models/28# Distribution / packaging29.Python30build/31develop-eggs/32dist/33downloads/34eggs/35.eggs/36lib/37lib64/38parts/39sdist/40var/41wheels/42*.egg-info/43.installed.cfg44*.egg45MANIFEST46 47# PyInstaller48#  Usually these files are written by a python script from a template49#  before PyInstaller builds the exe, so as to inject date/other infos into it.50*.manifest51*.spec52 53# Installer logs54pip-log.txt55pip-delete-this-directory.txt56 57# Unit test / coverage reports58htmlcov/59.tox/60.coverage61.coverage.*62.cache63nosetests.xml64coverage.xml65*.cover66.hypothesis/67.pytest_cache/68 69# Translations70*.mo71*.pot72 73# Django stuff:74*.log75local_settings.py76db.sqlite377 78# Flask stuff:79instance/80.webassets-cache81 82# Scrapy stuff:83.scrapy84 85# Sphinx documentation86docs/_build/87 88# PyBuilder89target/90 91# Jupyter Notebook92.ipynb_checkpoints93 94# pyenv95.python-version96 97# celery beat schedule file98celerybeat-schedule99 100# SageMath parsed files101*.sage.py102 103# Environments104.env105.venv106env/107venv/108ENV/109env.bak/110venv.bak/111 112# Spyder project settings113.spyderproject114.spyproject115 116# Rope project settings117.ropeproject118 119# mkdocs documentation120/site121 122# mypy123.mypy_cache/124local_config_inference2.yml125.vscode/126 127 128*.zip129 130.idea/131 132 133#################### Project specific134.p.npy135.score.npy136# this ignores everything in data except for the file137# !/data138# /data/*139# !/data/splits140# !/data/protein_ligand_example_csv.csv141# !/data/testset_csv.csv142# !/data/INDEX_general_PL_data.2020143test_run144 145cache146wandb147logs148 149# temporary files150.openbabel_cache151temp/152bsub*153stderr*154stdout*155!/workdir156/workdir/*157!/workdir/paper_confidence_model158!/workdir/paper_score_model159runs2160results161# this excludes everything in the runs directory except for that specific run162!/runs163/runs/*164!/runs/rigid_redocking165!/runs/flexible_self_docking166local_config.yml167local_config_inference.yml168local_config_confidence.yml169temp1.py170temp5.py171temp3.py172temp4.py173temp5.py174temp6.py175temp7.py176esm177fixed_pdbs178fixed_pdbs/*179# nohup files180./*/*.out181bash_scripts/*/*/*.out182 183*result*184 185 186 187