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1. Fanpy Fanpy Public

   Forked from mqcomplab/Fanpy

   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

2. iSIM iSIM Public

   Forked from mqcomplab/iSIM

   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

3. bblean bblean Public

   Forked from mqcomplab/bblean

   BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-thorouput clustering of huge molecular libraries (up to hundreds of milliones of molecules).

   Python