curieshicy / JRguiLinks
Python GUI program for a quick estimation of physicochemical properties of molecules.
☆44Updated 7 years ago
Alternatives and similar repositories for JRgui
Users that are interested in JRgui are comparing it to the libraries listed below
Sorting:
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆69Updated 4 months ago
- A Benchmark Implementation of COSMO-SAC☆67Updated 3 months ago
- ☆80Updated 3 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- ☆16Updated 5 months ago
- ☆26Updated 5 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated 3 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆65Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- ☆32Updated 2 months ago
- ☆61Updated 2 months ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- rule-based virtual polymer library generator☆46Updated this week
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆43Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- ☆21Updated 2 weeks ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- Python Library for Automating Molecular Simulations☆85Updated this week
- Automatic MARTINI parametrization of small organic molecules☆68Updated 3 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆18Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year