curieshicy / JRgui
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
- ☆67Updated this week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆21Updated 3 weeks ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆60Updated last month
- A Benchmark Implementation of COSMO-SAC☆58Updated last month
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆52Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 8 months ago
- ☆14Updated this week
- ☆28Updated 7 months ago
- ☆27Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 9 months ago
- rule-based virtual polymer library generator☆33Updated 2 months ago
- ARC - Automatic Rate Calculator☆45Updated last week
- ☆62Updated 3 months ago
- Draw molecules with plotly!☆43Updated 7 months ago
- ☆20Updated this week
- ☆58Updated 4 months ago
- ☆42Updated 2 years ago
- Automated reaction pathway search for gas-phase molecules☆52Updated this week
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- 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
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago
- ☆46Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- ☆19Updated 2 weeks ago
- 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
- A GROMACS implementation of the ClayFF force field☆35Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago