sciapp / pyMolDynLinks
A molecule viewer with cavity computation
☆16Updated 6 months ago
Alternatives and similar repositories for pyMolDyn
Users that are interested in pyMolDyn are comparing it to the libraries listed below
Sorting:
- ☆21Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Python program for aggregation and reaction☆23Updated last year
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 10 months ago
- Plots absorption spectra from from ORCA output files☆20Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Computational Chemistry Input Generator☆50Updated last month
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- A script for importing molecular geometries into Blender☆36Updated 3 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 5 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- ☆14Updated last month
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 8 years ago
- 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
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year