Alternatives and similar repositories for auto-ts

Users that are interested in auto-ts are comparing it to the libraries listed below

• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• TheoChem-VU / PyFrag
  ☆21Updated 2 weeks ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 2 weeks ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 4 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated 4 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated last year
• Becksteinlab / hop
  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
  ☆14Updated 6 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 4 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• TUCAN-nest / TUCAN
  A molecular identifier and descriptor for all domains of chemistry.
  ☆24Updated 8 months ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 2 years ago
• openforcefield / openff-qcsubmit
  Automated tools for submitting molecules to QCFractal
  ☆27Updated 2 weeks ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 4 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆33Updated 3 years ago
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 7 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 8 months ago
• skearnes / rdkit-utils
  Utilities for working with the RDKit
  ☆20Updated 9 years ago
• qcscine / swoose
  ☆14Updated last year
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆63Updated this week
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 8 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year