Alternatives and similar repositories for rxnrep

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

• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆48Updated last week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 11 months ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 months ago
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆38Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• PodewitzLab / PyConSolv
  ☆25Updated 5 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 3 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• duartegroup / metallicious
  ☆19Updated last week
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆20Updated 9 months ago
• NREL / m2p
  ☆35Updated 5 months ago