awesome-molecular-docking by Thinklab-SJTU

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

created at Dec. 10, 2022, 1:41 p.m.

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ProDy by prody

A Python Package for Protein Dynamics Analysis

created at Oct. 31, 2010, 3:57 p.m.

26 +1

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datamol by datamol-org

Molecular Processing Made Easy.

created at Feb. 23, 2021, 3:39 p.m.

17 +0

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dockstring by dockstring

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

created at April 22, 2021, 2:09 a.m.

10 +0

151 +0

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chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

created at Jan. 25, 2019, 11:33 p.m.

38 +1

1,701 +14

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