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

    Python 12 3

  2. Forked from choderalab/cpdetect

    Change Point detection


  3. Fragment molecules for quantum mechanics torsion scans

    Python 5 1

  4. Generate canonical SMILES with canonical mapping

    Jupyter Notebook 5

479 contributions in the last year

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Contribution activity

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

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