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🔥 PyTorch implementation of GNINA scoring function for molecular docking

gnina-torch.rtfd.io

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.github		.github
devtools		devtools
docs		docs
gnina		gnina
.codecov.yml		.codecov.yml
.gitignore		.gitignore
.lgtm.yml		.lgtm.yml
CODE_OF_CONDUCT.md		CODE_OF_CONDUCT.md
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
README.md		README.md
readthedocs.yml		readthedocs.yml
setup.cfg		setup.cfg
setup.py		setup.py
versioneer.py		versioneer.py

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gnina

PyTorch implementation of GNINA

Copyright

Copyright (c) 2021, Rocco Meli

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.

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🔥 PyTorch implementation of GNINA scoring function for molecular docking

gnina-torch.rtfd.io

deep-learning pytorch drug-discovery docking scoring-functions pytorch-ignite gnina

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Python 100.0%