mqcomplab

bitbirch

BitBIRCH clustering algorithm

MDANCE

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

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 number descriptors.

MultipleComparisons

PRIME

protein structure prediction with precision

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.

GemCC_Data

Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.

SIE_descriptors

quantifying specific ion effects through charge transfer models

tn_Comparisons

ChemDiversity

iSIM_sigma

ChemUniverse

Repo with the code used to calculate the Growth vs Diversity paper

iCliff

Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways

DonorNumberPrediction

Predicting experimental donor number values using conceptual Density Functional Theory methods.

esim

fanpt_scripts

scripts to run fanpt calculations

ParabolicSolvationEnergies