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mqcomplab

MQ Lab software and projects

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  1. bitbirch bitbirch Public

    BitBIRCH clustering algorithm

    Python 115 29

  2. MDANCE MDANCE Public

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

    Python 95 10

  3. bblean bblean Public

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

    Python 91 11

  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 59 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 91 11 6 2 Updated Nov 26, 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++ 5 MIT 1 0 0 Updated Nov 25, 2025
  • 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 95 MIT 10 1 0 Updated Nov 25, 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 25 (1 issue needs help) 3 Updated Nov 21, 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.

    mqcomplab/iSIM’s past year of commit activity
    Python 59 MIT 15 2 0 Updated Nov 12, 2025
  • bitbirch Public

    BitBIRCH clustering algorithm

    mqcomplab/bitbirch’s past year of commit activity
    Python 115 LGPL-3.0 29 2 2 Updated Oct 21, 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-3.0 320 0 0 Updated Sep 3, 2025
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