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choderalab/torsionfit

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

Python 12 3
cpdetect

Forked from choderalab/cpdetect

Change Point detection

Python
openforcefield/fragmenter

Fragment molecules for quantum mechanics torsion scans

Python 5 1
openforcefield/cmiles

Generate canonical SMILES with canonical mapping

Jupyter Notebook 5

479 contributions in the last year

@openforcefield

Activity overview

Contributed to openforcefield/fragmenter, openforcefield/cmiles, MolSSI/QCFractal and 5 other repositories

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First pull request First issue First repository Joined GitHub

March 2019

ChayaSt has no activity yet for this period.

February 2019

Created a pull request in openforcefield/cmiles that received 4 comments

[WIP] Fix some problems with atom map indices

Description The PR addresses several issues with atom map indices. Get an atom map for a molecule to the map indices on the mapped SMILES {MapIdx…

+451 −47 • 4 comments

Small fix Feb 8

Created an issue in openforcefield/fragmenter that received 3 comments

Atom map from substructure match flips indices for symmetrical atoms

This is related to openforcefield/cmiles#15

3 comments

Allow multiple starting conformations for torsiondrive Feb 4

How to handle multiple starting conformation for coupled torsions Feb 15

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