PyRank

Forcefields Python Packages

Python packages with the GitHub topic forcefields. Sorted by relevance, with stars and monthly downloads.
trevorgokey
besmarts-mechanics

A toolkit for data-driven force field design based on binary-encoded SMARTS

278 7 3
trevorgokey
besmarts

A toolkit for data-driven force field design based on binary-encoded SMARTS

223 7 3
trevorgokey
besmarts-rdkit

A toolkit for data-driven force field design based on binary-encoded SMARTS

194 7 3
trevorgokey
besmarts-scipy

A toolkit for data-driven force field design based on binary-encoded SMARTS

182 7 3
trevorgokey
besmarts-openmm

A toolkit for data-driven force field design based on binary-encoded SMARTS

178 7 3