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__pycache__/
*.py[cod]
*$py.class

# C extensions
*.so

# Distribution / packaging
.Python
build/
develop-eggs/
dist/
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eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
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*.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
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# Unit test / coverage reports
htmlcov/
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nosetests.xml
coverage.xml
*.cover
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.pytest_cache/

# Translations
*.mo
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# Django stuff:
*.log
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db.sqlite3

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instance/
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.scrapy

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docs/_build/

# PyBuilder
target/

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# pyenv
.python-version

# celery beat schedule file
celerybeat-schedule

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*.sage.py

# Environments
.env
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venv/
ENV/
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# Spyder project settings
.spyderproject
.spyproject

# Rope project settings
.ropeproject

# mkdocs documentation
/site

# mypy
.mypy_cache/

.vscode/

images_out/

*.zip




dataset/QM9/processed/
dataset/QM9/processed_rdkit_conformers/
dataset/QM9/geomol_predicted_qm9_structures/
dataset/QM9/processed_rdkit_conformers2/
dataset/QM9/processed_geomol_conformers/
dataset/QM9/processed_rdkit_conformers_109k/
dataset/QM9/processed_rdkit_conformers_120k/
dataset/ZINC/
dataset/ogbg*/
dataset/COLL/
dataset/QM9Geomol/
dataset/QMugs/
dataset/MASIF/
!/dataset
/dataset/*
!/dataset/QM9
!/dataset/inference_smiles.txt


.idea/

# temporary files
temp/
bsub*
stderr*
stdout*
/dataset/ZINC/
/dataset/ogbg_molhiv/
/dataset/GEOM/

runs2
!/runs
/runs/*
!/molecule/backbone_pretrained_models/ThreeDInfomax/PNA_qmugs_NTXentMultiplePositives_620000_123_25-08_09-19-52
