computational-chemistry topic

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

ncfrey

A curated list of Python packages related to chemistry

lmmentel

A Software to interactively edit data in a graphical manner

Koushikphy

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

MolSSI

Variational Autoencoder for Dimensionality Reduction of Time-Series

msmbuilder

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

UCLCheminformatics

Powerful, efficient particle trajectory analysis in scientific Python.

glotzerlab

Universal extensible molecular simulation engine

lumol-org

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4

NWChem: Open Source High-Performance Computational Chemistry

nwchemgit