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
  ☆68Updated 3 weeks ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆62Updated 2 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆23Updated 2 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆56Updated last week
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆61Updated 2 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆35Updated 10 months ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆16Updated last month
• NREL / m2p
  ☆29Updated 9 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated last week
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• PEESEgroup / Pure-Component-Property-Estimation
  ☆27Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆22Updated last month
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 6 months ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆14Updated this week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 9 months ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated 2 weeks ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆29Updated 10 months ago
• Isra3l / ligpargen
  ☆64Updated 5 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 5 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated 2 years ago
• lvpp / pysac
  Pairwise interaction segment activity coefficients, reference implementation in Python
  ☆16Updated last year
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆15Updated 3 years ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆44Updated last month
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆54Updated last week
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆14Updated 2 years ago