Alternatives and similar repositories for T3:

Users that are interested in T3 are comparing it to the libraries listed below

• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆42Updated 6 years ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated last week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆66Updated 2 weeks ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆32Updated 2 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆68Updated last month
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆60Updated last month
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆46Updated this week
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆52Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆34Updated 8 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆21Updated 3 weeks ago
• NREL / m2p
  ☆28Updated 7 months ago
• ReactionMechanismGenerator / RMG-database
  The database of chemical parameters used with Reaction Mechanism Generator
  ☆103Updated last week
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆32Updated last month
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆19Updated 2 years ago
• selimsami / qforce
  ☆58Updated 4 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆62Updated 10 months ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆57Updated last month
• zhaoqy1996 / YARP
  ☆42Updated 2 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆72Updated this week
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆29Updated 6 months ago
• PEESEgroup / Pure-Component-Property-Estimation
  ☆27Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆26Updated 8 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆11Updated 6 months ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆44Updated last week
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆32Updated 4 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆52Updated 4 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated this week