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Popular repositories

  1. RootedCBH_pka RootedCBH_pka Public

    scripts for running QM/ML model for pKa prediction

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  2. sarmaier sarmaier Public

    Config files for my GitHub profile.

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    The reference implementation of FEATHER from the CIKM '20 paper "Characteristic Functions on Graphs: Birds of a Feather, from Statistical Descriptors to Parametric Models".

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    Converts an xyz file to an RDKit mol object

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