.gitignore

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

# C extensions
*.so

# Distribution / packaging
.Python
env/
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
*.egg-info/
.installed.cfg
*.egg
AUTHORS
ChangeLog

# 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/

# Translations
*.mo
*.pot

# Django stuff:
*.log

# Sphinx documentation
docs/_build/

# PyBuilder
target/

# IDE files
.idea
*.iml

# Vim swap
*.swp

# Weights & Biases
wandb/

# Dataset files
datasets/2008-2011_USPTO_reactionSmiles_filtered.zip
datasets/2008-2011_USPTO_reactionSmiles_filtered/
datasets/autodock_vina_1_1_2_mac_catalina_64bit/
datasets/chembl_25-featurized/
datasets/chembl_25.csv.gz
datasets/delaney-featurized/  
datasets/from-pdbbind/
datasets/kinase/
datasets/pdbbind/
datasets/pdbbind_v2015.tar.gz
datasets/qm7-featurized/ 
datasets/qm7.csv
datasets/qm7.mat
datasets/sider-featurized/
datasets/sider.csv.gz
datasets/sweet-featurized/
datasets/sweet.csv.gz
datasets/tox21-featurized/
datasets/toxcast-featurized/
datasets/toxcast_data.csv.gz
datasets/gdb8.tar.gz
datasets/qm8-featurized/
datasets/qm8.sdf
datasets/qm8.sdf.csv
datasets/PDBbind_2019_plain_text_index.tar.gz
datasets/pdbbind_v2019_NL.tar.gz
datasets/pdbbind_v2019_PN.tar.gz
datasets/pdbbind_v2019_PP.tar.gz
datasets/pdbbind_v2019_other_PL.tar.gz
datasets/pdbbind_v2019_refined.tar.gz
datasets/qm8.csv

.vscode/
env.yml
.python-version
**/*.ipynb_checkpoints/