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  1. reaction_prediction_seq2seq reaction_prediction_seq2seq Public

    Python 65 24

  2. vs-utils vs-utils Public

    Virtual screening and cheminformatics utilities

    Python 14 11

  3. IRMSD IRMSD Public

    Forked from ihaque/IRMSD

    Fast SSE2/SSE3-based code for structural RMSD computation

    C++ 12 4

  4. msmexplorer msmexplorer Public

    Forked from brycecr/msmexplorer

    MSMExplorer is a visualization system for markov state models for protein folding networks

    Java 6 3

  5. AMBER-FB15 AMBER-FB15 Public

    AMBER-FB15 force field parameters, conversion scripts and validation

    Python 5 2

  6. msmaccelerator msmaccelerator Public

    Python 4 1

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