Repositories list

• 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.

  Python

  •

  Other

  •4•8•2•2•Updated Feb 20, 2025Feb 20, 2025

• ChemUniverse

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

  Jupyter Notebook

  •0•1•0•0•Updated Feb 10, 2025Feb 10, 2025

• MDANCE

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

  machine-learningalgorithmsclustering+ 1molecular-dynamics

  Python

  •

  MIT License

  •4•43•0•0•Updated Feb 7, 2025Feb 7, 2025

• 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.

  cheminformaticsclusteringsimilarity+ 4samplingdrug-designsimilarity-searchchemical-space

  Python

  •

  MIT License

  •10•37•2•0•Updated Feb 6, 2025Feb 6, 2025

• bitbirch

  Public
  BitBIRCH clustering algorithm

  Python

  •

  GNU Lesser General Public License v3.0

  •14•41•3•1•Updated Feb 3, 2025Feb 3, 2025

• iSIM_sigma

  Public
  Jupyter Notebook

  •1•2•0•0•Updated Nov 24, 2024Nov 24, 2024

• PRIME

  Public
  protein structure prediction with precision

  pythonalgorithmsproteins+ 1molecular-dynamics

  Python

  •

  MIT License

  •1•17•0•0•Updated May 14, 2024May 14, 2024

• esim

  Public
  Python

  •1•0•0•0•Updated Jan 17, 2024Jan 17, 2024

• fanpt_scripts

  Public
  scripts to run fanpt calculations

  1•0•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.

  datawavefunctionscoupled-cluster+ 2strongly-correlated-systemsgeminals

  1•5•0•0•Updated Sep 10, 2023Sep 10, 2023

• SIE_descriptors

  Public
  quantifying specific ion effects through charge transfer models

  pythondftions+ 1charge-transfer

  Python

  •

  MIT License

  •1•3•0•0•Updated Apr 16, 2023Apr 16, 2023

• MultipleComparisons

  Public
  Python

  •

  GNU General Public License v3.0

  •10•33•2•0•Updated Mar 18, 2022Mar 18, 2022

• ChemDiversity

  Public
  Python

  •2•2•0•0•Updated Oct 8, 2021Oct 8, 2021

• tn_Comparisons

  Public
  Python

  •

  GNU General Public License v3.0

  •0•3•0•0•Updated Jun 8, 2021Jun 8, 2021

• ParabolicSolvationEnergies

  Public
  Python

  •

  GNU General Public License v3.0

  •0•0•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•0•0•0•Updated Aug 25, 2020Aug 25, 2020