Alternatives and similar repositories for EquiReact

Users that are interested in EquiReact are comparing it to the libraries listed below

• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆51Updated last year
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated 9 months ago
• SPICA-group / spica-tools
  Tools for coarse-grained molecular dynamics simulations using the SPICA force field
  ☆13Updated 9 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆54Updated 11 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 5 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆37Updated last year
• PodewitzLab / PyConSolv
  ☆27Updated 7 months ago
• Shualdon / QupKake
  ☆36Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆40Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated 2 weeks ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 7 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆18Updated 3 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• drazen-petrov / SMArt
  ☆31Updated 2 weeks ago
• mqcomplab / MultipleComparisons
  ☆40Updated 3 years ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆63Updated this week
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 10 months ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆48Updated 3 months ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆63Updated 2 weeks ago
• RPirie96 / RGMolSA
  ☆35Updated last year