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  1. bitbirch bitbirch Public

    BitBIRCH clustering algorithm

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  3. iSIM iSIM Public

    Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

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  6. Fanpy Fanpy Public

    Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

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Showing 10 of 17 repositories
  • bitbirch Public

    BitBIRCH clustering algorithm

    Python 60 LGPL-3.0 17 3 2 Updated Mar 26, 2025
  • iSIM Public

    Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

    Python 41 MIT 12 2 0 Updated Mar 26, 2025
  • Fanpy Public

    Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

    Python 8 4 2 0 Updated Mar 11, 2025
  • iCliff Public

    Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways

    Jupyter Notebook 2 LGPL-3.0 0 0 0 Updated Mar 10, 2025
  • MDANCE Public

    MDANCE is a flexible n-ary clustering package for all applications.

    Python 53 MIT 4 0 0 Updated Mar 6, 2025
  • ChemUniverse Public

    Repo with the code used to calculate the Growth vs Diversity paper

    Jupyter Notebook 1 0 0 0 Updated Feb 10, 2025
  • iSIM_sigma Public Forked from klopezperez/iSIM_sigma
    Jupyter Notebook 2 1 0 0 Updated Nov 24, 2024
  • PRIME Public

    protein structure prediction with precision

    Python 17 MIT 1 0 0 Updated May 14, 2024
  • esim Public
    Python 0 1 0 0 Updated Jan 17, 2024
  • fanpt_scripts Public

    scripts to run fanpt calculations

    0 1 0 0 Updated Dec 13, 2023

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