TheoChem-VU / PyFragLinks
☆21Updated last month
Alternatives and similar repositories for PyFrag
Users that are interested in PyFrag are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆61Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Python Library for Automating Molecular Simulations☆86Updated this week
- Quantum Chemistry Web Platform☆71Updated last month
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 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
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆25Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Python program for aggregation and reaction☆22Updated last year
- Computational Chemistry Input Generator☆50Updated this week
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- tmQM dataset files☆54Updated 6 months ago
- ☆26Updated 3 weeks ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 4 months ago
- ☆23Updated 2 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- ☆17Updated 2 years ago