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  1. Generate canonical molecule identifiers for quantum chemistry database

    Jupyter Notebook 14 4

  2. Fragment molecules for quantum mechanics torsion scans

    Python 15 4

  3. Forked from choderalab/cpdetect

    Change Point detection

    Python

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

    Python 14 4

630 contributions in the last year

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Contribution activity

September - October 2020

ChayaSt has no activity yet for this period.

August 2020

Created a pull request in openforcefield/fragmenter that received 1 comment

Fixed SMARTS

Description Provide a brief description of the PR's purpose here. Todos Notable points that this PR has either accomplished or will accomplish. T…

+2 −1 1 comment

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