mqcomplab
MQ Lab software and projects
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- 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.
- 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.
- iCliff Public
Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
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