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.gitignore
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.gitignore
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homework
inference_out_dir_not_specified
.plotly_cache
.DS_store
renew.sh
tmux_renew.sh
images
tmp/
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class
# C extensions
*.so
.so3_*
# Distribution / packaging
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST
# PyInstaller
# Usually these files are written by a python script from a template
# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec
# Installer logs
pip-log.txt
pip-delete-this-directory.txt
# Unit test / coverage reports
htmlcov/
.tox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*.cover
.hypothesis/
.pytest_cache/
# Translations
*.mo
*.pot
# Django stuff:
*.log
local_settings.py
db.sqlite3
# Flask stuff:
instance/
.webassets-cache
# Scrapy stuff:
.scrapy
# Sphinx documentation
docs/_build/
# PyBuilder
target/
# Jupyter Notebook
.ipynb_checkpoints
# pyenv
.python-version
# celery beat schedule file
celerybeat-schedule
# SageMath parsed files
*.sage.py
# Environments
.env
.venv
env/
venv/
ENV/
env.bak/
venv.bak/
# Spyder project settings
.spyderproject
.spyproject
# Rope project settings
.ropeproject
# mkdocs documentation
/site
# mypy
.mypy_cache/
local_config_inference2.yml
.vscode/
*.zip
.idea/
#################### Project specific
.p.npy
.score.npy
# this ignores everything in data except for the file
/data/*
!/data
!/data/splits
!/data/protein_ligand_example*
!/data/testset_csv.csv
!/data/INDEX_general_PL_data.2020
test_run
artifacts
cache
wandb
logs
# temporary files
.openbabel_cache
temp/
bsub*
stderr*
stdout*
!/workdir
/workdir/*
!/workdir/paper_confidence_model
!/workdir/paper_score_model
runs2
results
# this excludes everything in the runs directory except for that specific run
!/runs
/runs/*
!/runs/rigid_redocking
!/runs/flexible_self_docking
local_config.yml
local_config_inference.yml
local_config_filtering.yml
temp1.py
temp2.py
temp3.py
temp4.py
temp5.py
temp6.py
temp7.py
esm