choderalab / thermopylLinks
Tools for ThermoML parsing
☆21Updated 3 years ago
Alternatives and similar repositories for thermopyl
Users that are interested in thermopyl are comparing it to the libraries listed below
Sorting:
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆66Updated 3 months ago
- A Benchmark Implementation of COSMO-SAC☆67Updated 2 months ago
- ☆21Updated last week
- Computational Chemistry Input Generator☆48Updated 9 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 6 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- ☆78Updated 3 months ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- The future of Packmol☆37Updated 2 months ago
- ☆60Updated last month
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆17Updated 5 months ago
- Python Library for Automating Molecular Simulations☆84Updated this week
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- LVPP sigma-profile database + COSMO-SAC parametrizations☆64Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 15 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- python simulation interface for molecular modeling☆96Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year