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25 repositories

bblean
Public
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
python chemistry cheminformatics
python chemistry cheminformatics clustering similarity compchem scientific-computing drug-discovery similarity-measures clustering-algorithm
Python
•
Other
•13•116•8•3•Updated Apr 25, 2026Apr 25, 2026
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 t…
Python
•
GNU General Public License v3.0
•4•21•31•2•Updated Apr 24, 2026Apr 24, 2026
iChem
Public
Cheminformatics package from the Miranda-Quintana group
Jupyter Notebook
•
GNU General Public License v3.0
•1•19•2•0•Updated Apr 7, 2026Apr 7, 2026
NAMI
Public
Chemical Space Visualization
Python
•
MIT License
•1•20•1•0•Updated Mar 18, 2026Mar 18, 2026
CPP-MDANCE
Public
A c++ implementation of MDANCE, a flexible n-ary clustering package for all applications
C++
•
MIT License
•0•6•0•0•Updated Feb 23, 2026Feb 23, 2026
MDANCE
Public
MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
machine-learning algorithms clustering
machine-learning algorithms clustering molecular-dynamics
Python
•
MIT License
•11•122•1•0•Updated Feb 17, 2026Feb 17, 2026
BitBIRCH_AC
Public
Jupyter Notebook
•
GNU General Public License v3.0
•0•18•0•0•Updated Jan 26, 2026Jan 26, 2026
iSIM
Public
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules repres…
cheminformatics clustering similarity
cheminformatics clustering similarity sampling drug-design similarity-search chemical-space
Python
•
MIT License
•15•60•2•0•Updated Nov 12, 2025Nov 12, 2025
bitbirch
Public
BitBIRCH clustering algorithm
machine-learning algorithms cheminformatics
machine-learning algorithms cheminformatics clustering similarity drug-discovery drug-repurposing sampling drug-design similarity-search
Python
•
GNU Lesser General Public License v3.0
•31•127•3•2•Updated Oct 21, 2025Oct 21, 2025
DELight
Public
targeted undersampling strategy for DEL
Python
•
MIT License
•0•14•0•0•Updated Sep 22, 2025Sep 22, 2025
plumed2-clustering
Public
Plumed 2 with extra functionality for metadynamics clustering
C++
•
GNU Lesser General Public License v3.0
•325•4•0•0•Updated Sep 3, 2025Sep 3, 2025
NAMI_Browser
Public
A beautiful UX/UI design PCA visualization tool
Jupyter Notebook
•1•5•0•0•Updated Aug 13, 2025Aug 13, 2025
iCliff
Public
Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
Jupyter Notebook
•
GNU Lesser General Public License v3.0
•0•13•0•0•Updated Apr 23, 2025Apr 23, 2025
ChemUniverse
Public
Repo with the code used to calculate the Growth vs Diversity paper
Jupyter Notebook
•0•5•0•0•Updated Feb 10, 2025Feb 10, 2025
iSIM_sigma
Public
Jupyter Notebook
•1•9•0•0•Updated Nov 24, 2024Nov 24, 2024
PRIME
Public
protein structure prediction with precision
python algorithms proteins
python algorithms proteins molecular-dynamics
Python
•
MIT License
•1•27•0•0•Updated May 14, 2024May 14, 2024
esim
Public
Python
•1•3•0•0•Updated Jan 17, 2024Jan 17, 2024
fanpt_scripts
Public
scripts to run fanpt calculations
1•3•0•0•Updated Dec 13, 2023Dec 13, 2023
GemCC_Data
Public
Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.
data wavefunctions coupled-cluster
data wavefunctions coupled-cluster strongly-correlated-systems geminals
1•7•0•0•Updated Sep 10, 2023Sep 10, 2023
SIE_descriptors
Public
quantifying specific ion effects through charge transfer models
python dft ions
python dft ions charge-transfer
Python
•
MIT License
•2•6•0•0•Updated Apr 16, 2023Apr 16, 2023
MultipleComparisons
Public
Python
•
GNU General Public License v3.0
•10•43•2•0•Updated Mar 18, 2022Mar 18, 2022
ChemDiversity
Public
Python
•2•4•0•0•Updated Oct 8, 2021Oct 8, 2021
tn_Comparisons
Public
Python
•
GNU General Public License v3.0
•0•6•0•0•Updated Jun 8, 2021Jun 8, 2021
ParabolicSolvationEnergies
Public
Python
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GNU General Public License v3.0
•0•3•0•0•Updated Aug 25, 2020Aug 25, 2020
DonorNumberPrediction
Public
Predicting experimental donor number values using conceptual Density Functional Theory methods.
Python
•
GNU General Public License v3.0
•1•3•0•0•Updated Aug 25, 2020Aug 25, 2020

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mqcomplab

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25 repositories

bblean

Fanpy

iChem

NAMI

CPP-MDANCE

MDANCE

BitBIRCH_AC

iSIM

bitbirch

DELight

plumed2-clustering

NAMI_Browser

iCliff

ChemUniverse

iSIM_sigma

PRIME

esim

fanpt_scripts

GemCC_Data

SIE_descriptors

MultipleComparisons

ChemDiversity

tn_Comparisons

ParabolicSolvationEnergies

DonorNumberPrediction

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Repositories list

25 repositories