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  1. An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

    Python 46 35

  2. A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

    Python 44 23

  3. An open set of tools for automating tasks relating to small molecules

    Python 23 20

  4. A primer on software development best practices for computational chemistry

    71 23

  5. The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Jupyter Notebook 48 7

  6. conda build recipes for the Omnia project

    Python 21 35

515 contributions in the last year

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Contribution activity

March 2019

Created an issue in openforcefield/openforcefield that received 9 comments

What to do when rdkit.Chem.AssignStereochemistry does not add chiral code in Molecule.to_rdkit()?

Likely related to #146 and #156 . With certain molecules, (e.g. DrugBank_6355, which is molecule 156 in the MiniDrugBank test set) this call of rdk…

9 comments

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