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MQ Lab software and projects

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  1. bitbirch bitbirch Public

    BitBIRCH clustering algorithm

    Python 123 31

  2. bblean bblean Public

    BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

    Python 113 12

  3. MDANCE MDANCE Public

    MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.

    Python 110 10

  4. 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 …

    Python 60 15

  5. MultipleComparisons MultipleComparisons Public

    Python 42 10

  6. PRIME PRIME Public

    protein structure prediction with precision

    Python 27 1

Repositories

Showing 10 of 25 repositories
  • bblean Public

    BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

    mqcomplab/bblean’s past year of commit activity
    Python 113 12 8 3 Updated Mar 25, 2026
  • iChem Public

    Cheminformatics package from the Miranda-Quintana group

    mqcomplab/iChem’s past year of commit activity
    Jupyter Notebook 1 GPL-3.0 0 0 0 Updated Mar 19, 2026
  • NAMI Public

    Chemical Space Visualization

    mqcomplab/NAMI’s past year of commit activity
    Python 17 MIT 1 1 0 Updated Mar 18, 2026
  • 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.

    mqcomplab/Fanpy’s past year of commit activity
    Python 21 GPL-3.0 4 28 (1 issue needs help) 3 Updated Mar 12, 2026
  • CPP-MDANCE Public

    A c++ implementation of MDANCE, a flexible n-ary clustering package for all applications

    mqcomplab/CPP-MDANCE’s past year of commit activity
    C++ 6 MIT 0 0 0 Updated Feb 23, 2026
  • MDANCE Public

    MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.

    mqcomplab/MDANCE’s past year of commit activity
    Python 110 MIT 10 2 0 Updated Feb 17, 2026
  • BitBIRCH_AC Public
    mqcomplab/BitBIRCH_AC’s past year of commit activity
    Jupyter Notebook 18 GPL-3.0 0 0 0 Updated Jan 26, 2026
  • 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.

    mqcomplab/iSIM’s past year of commit activity
    Python 60 MIT 15 2 0 Updated Nov 12, 2025
  • bitbirch Public

    BitBIRCH clustering algorithm

    mqcomplab/bitbirch’s past year of commit activity
    Python 123 LGPL-3.0 31 3 2 Updated Oct 21, 2025
  • DELight Public

    targeted undersampling strategy for DEL

    mqcomplab/DELight’s past year of commit activity
    Python 14 MIT 0 0 0 Updated Sep 22, 2025
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