Alternatives and similar repositories for AutomaticReactionDiscovery

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

• qcscine / puffin
  ☆12Updated 10 months ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 3 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• duartegroup / metallicious
  ☆17Updated 8 months ago
• dkoes / MD2NMR
  NMR Chemical Shifts from Molecular Dynamics Simulation
  ☆13Updated 3 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 8 months 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
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆14Updated 8 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆20Updated 2 weeks ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 10 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆39Updated 10 months ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated 3 weeks ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆31Updated 10 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆27Updated 2 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆36Updated 3 weeks ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆22Updated 7 months ago
• Abdelazim-Abdelgawwad / easyPARM
  easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…
  ☆18Updated this week
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆20Updated 3 weeks ago
• lcmd-epfl / cell2mol
  ☆26Updated 3 weeks ago
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆11Updated 6 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago