mqcomplab
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- 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 - 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 - 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 - 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 - BitBIRCH_AC Public
mqcomplab/BitBIRCH_AC’s past year of commit activity - 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 - plumed2-clustering Public Forked from plumed/plumed2
Plumed 2 with extra functionality for metadynamics clustering
mqcomplab/plumed2-clustering’s past year of commit activity
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