Alternatives and similar repositories for AutomaticReactionDiscovery

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

• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆19Updated 3 weeks ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 10 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated 2 weeks ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last month
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆34Updated 11 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• qcscine / puffin
  ☆12Updated 11 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 3 weeks ago
• aspuru-guzik-group / Pasithea
  Deep Molecular Dreaming
  ☆26Updated last year
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆31Updated 2 weeks ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated 9 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆50Updated last year
• mosdef-hub / nanoparticle_optimization
  NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
  ☆10Updated 3 years ago
• dkoes / MD2NMR
  NMR Chemical Shifts from Molecular Dynamics Simulation
  ☆13Updated 3 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 9 months ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• nlesc-nano / CAT
  A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
  ☆20Updated 2 months ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 4 years ago
• ekraka / TS-GAN
  ☆11Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 weeks ago
• THGLab / MLHessian-TSopt
  ☆17Updated last year