Alternatives and similar repositories for JRgui

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

• TUHH-TVT / openCOSMO-RS_py
  ☆71Updated last month
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆23Updated 3 months ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆63Updated 2 weeks ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆58Updated last month
• NREL / m2p
  ☆30Updated 10 months ago
• PEESEgroup / Pure-Component-Property-Estimation
  ☆28Updated 2 years ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆64Updated last week
• TUHH-TVT / openCOSMO-RS_cpp
  ☆17Updated 2 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆23Updated 2 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆38Updated last week
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• selimsami / qforce
  ☆60Updated 2 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆36Updated 11 months ago
• Isra3l / ligpargen
  ☆67Updated 6 months ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆33Updated 6 years ago
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆56Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 7 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 11 months ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated this week
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆30Updated 11 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated this week
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆15Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆24Updated 3 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆81Updated this week
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated last month