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1. openforcefield/cmiles openforcefield/cmiles Public

   Generate canonical molecule identifiers for quantum chemistry database

   Jupyter Notebook 23 7

2. openforcefield/openff-fragmenter openforcefield/openff-fragmenter Public

   Fragment molecules for quantum mechanics torsion scans

   Python 42 13

3. cpdetect cpdetect Public

   Forked from choderalab/cpdetect

   Change Point detection

   Python

4. choderalab/torsionfit choderalab/torsionfit Public

   Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

   Rich Text Format 19 5