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Pinned

  1. Generate canonical molecule identifiers for quantum chemistry database

    Jupyter Notebook 9 2

  2. Fragment molecules for quantum mechanics torsion scans

    Python 8 2

  3. Forked from choderalab/cpdetect

    Change Point detection

    Python

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

    Python 12 3

709 contributions in the last year

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Activity overview
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Contribution activity

August 2019

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

Docs

Description This PR adds documentation to fragmenter. Status Ready to go

+696 −309 4 comments

Created an issue in openforcefield/qca-dataset-submission that received 3 comments

Rename dataset

The Torsion dataset in pr #34 needs to be renamed to Substituted phenyl set. In addition, it seems like only the phenyl JSON file was submitted and…

3 comments

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