moleculekit

Molecule toolset

A molecule manipulation library for drug discovery and molecular modeling

MoleculeKit: Your favorite molecule manipulation kit

GitHub

206 stars
12 watching
37 forks
Language: Python
last commit: almost 2 years ago
Linked from 1 awesome list

drug-discoverymachine-learningmolecular-modelingmolecular-simulationmoleculeproteins

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