curieshicy / JRguiLinks
Python GUI program for a quick estimation of physicochemical properties of molecules.
☆42Updated 6 years ago
Alternatives and similar repositories for JRgui
Users that are interested in JRgui are comparing it to the libraries listed below
Sorting:
- ☆69Updated last week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆23Updated 3 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆63Updated last week
- ARC - Automatic Rate Calculator☆45Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated 3 weeks ago
- ☆29Updated 10 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆16Updated 2 months ago
- A Benchmark Implementation of COSMO-SAC☆62Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- rule-based virtual polymer library generator☆36Updated last week
- Automated reaction pathway search for gas-phase molecules☆54Updated last month
- ☆27Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆58Updated 2 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆15Updated 2 weeks ago
- ☆20Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- ☆23Updated 2 months ago
- ☆43Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- 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
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 10 months ago
- ☆66Updated 5 months ago