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  1. iHBEQuant iHBEQuant Public

    iHBEQuant automates individual hydrogen bond energy calculations in N-body clusters using the Molecular Tailoring Approach. Generates Gaussian inputs, submits jobs, and reports MTA_HBE, dimer, and …

    Python 1

  2. CuBind CuBind Public

    CuBind identifies and places Cu(I)/Cu(II) ions at histidine coordination sites in protein PDB files.

    Python 1

  3. deepakpatkar.github.io deepakpatkar.github.io Public

    DeepChem

    HTML

  4. HB-Detector HB-Detector Public

    Python

  5. MetSiteScanner MetSiteScanner Public

    Geometry-based scanner for metal binding sites in peptides.

    Python