curieshicy / JRguiLinks
Python GUI program for a quick estimation of physicochemical properties of molecules.
☆43Updated 6 years ago
Alternatives and similar repositories for JRgui
Users that are interested in JRgui are comparing it to the libraries listed below
Sorting:
- A Benchmark Implementation of COSMO-SAC☆65Updated last month
- ☆77Updated 2 months ago
- ☆1Updated 2 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆65Updated 3 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆64Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years 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
- ☆17Updated 4 months ago
- ☆31Updated 3 weeks ago
- ARC - Automatic Rate Calculator☆46Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- a python package for the interfacial analysis of molecular simulations☆91Updated last week
- rule-based virtual polymer library generator☆41Updated 3 weeks ago
- python simulation interface for molecular modeling☆96Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 2 weeks ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Physical validation of molecular simulations☆56Updated last month
- Automatic MARTINI parametrization of small organic molecules☆68Updated 2 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- ☆60Updated last month
- ☆20Updated 3 weeks ago
- Python Library for Automating Molecular Simulations☆82Updated this week
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 2 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 11 months ago
- ☆24Updated 4 months ago