.gitignore

renew.sh
tmux_renew.sh

# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class

# C extensions
*.so

# 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/

.vscode/


*.zip

.idea/


#################### Project specific

# this ignores everything in data except for the file
!/data
/data/*
!/data/PDBBind_deepBSP_filtered/pdbbind_ids_without_overlap_with_casf.data
!/data/timesplit_test
!/data/timesplit_no_lig_overlap_train
!/data/timesplit_no_lig_overlap_val
!/data/timesplit_no_lig_or_rec_overlap_train
!/data/timesplit_no_lig_or_rec_overlap_val


cache

logs

# temporary files
temp/
bsub*
stderr*
stdout*

runs2
# this excludes everything in the runs directory except for that specific run
!/runs
/runs/*
!/runs/rigid_redocking
!/runs/flexible_self_docking