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MQ Lab software and projects

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  1. bitbirch bitbirch Public

    BitBIRCH clustering algorithm

    Python 113 28

  2. bblean bblean Public

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

    Python 85 9

  3. MDANCE MDANCE Public

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

    Python 80 9

  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 57 15

  5. MultipleComparisons MultipleComparisons Public

    Python 40 10

  6. PRIME PRIME Public

    protein structure prediction with precision

    Python 26 1

Repositories

Showing 10 of 24 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 85 9 8 1 Updated Nov 3, 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.

    mqcomplab/Fanpy’s past year of commit activity
    Python 19 GPL-3.0 4 21 (1 issue needs help) 2 Updated Oct 30, 2025
  • CPP-MDANCE Public Forked from pyukey/CPP-MDANCE

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

    mqcomplab/CPP-MDANCE’s past year of commit activity
    C++ 4 MIT 1 0 0 Updated Oct 25, 2025
  • bitbirch Public

    BitBIRCH clustering algorithm

    mqcomplab/bitbirch’s past year of commit activity
    Python 113 LGPL-3.0 28 2 2 Updated Oct 21, 2025
  • MDANCE Public

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

    mqcomplab/MDANCE’s past year of commit activity
    Python 80 MIT 9 1 0 Updated Sep 29, 2025
  • NAMI Public

    Chemical Space Visualization

    mqcomplab/NAMI’s past year of commit activity
    Jupyter Notebook 10 MIT 0 1 0 Updated Sep 24, 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
  • BitBIRCH_AC Public
    mqcomplab/BitBIRCH_AC’s past year of commit activity
    Jupyter Notebook 18 GPL-3.0 0 0 0 Updated Sep 22, 2025
  • plumed2-clustering Public Forked from plumed/plumed2

    Plumed 2 with extra functionality for metadynamics clustering

    mqcomplab/plumed2-clustering’s past year of commit activity
    C++ 3 LGPL-3.0 317 0 0 Updated Sep 3, 2025
  • NAMI_Browser Public

    A beautiful UX/UI design PCA visualization tool

    mqcomplab/NAMI_Browser’s past year of commit activity
    Jupyter Notebook 5 1 0 0 Updated Aug 13, 2025
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