Alternatives and similar repositories for T3

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

• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆82Updated 2 months ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆48Updated this week
• ReactionMechanismGenerator / RMG-database
  The database of chemical parameters used with Reaction Mechanism Generator
  ☆120Updated this week
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆73Updated 7 months ago
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆93Updated 3 months ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆44Updated 7 years ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆70Updated 2 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆48Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated 3 weeks ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆90Updated 4 months ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆41Updated 5 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆72Updated last year
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆97Updated last week
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆59Updated 2 months ago
• selimsami / qforce
  ☆61Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆30Updated 2 months ago
• faccts / opi
  ORCA Python Interface
  ☆114Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 4 months ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆171Updated 2 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆88Updated this week
• lamalab-org / PolyMetriX
  PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.
  ☆39Updated 2 months ago
• polysimtools / pysimm
  python simulation interface for molecular modeling
  ☆103Updated 3 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆158Updated this week
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆88Updated this week
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆46Updated last year
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆55Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆68Updated last week