computational-chemistry topic

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

OpenChemistry

Manipulating VASP files with Python.

PytLab

A deep learning framework for molecular docking

gnina

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

lukasturcani

Library for reading and writing chemistry files

chemfiles

Periodic table, physical constants, and molecule parsing for quantum chemistry.

MolSSI

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Mariewelt

NequIP is a code for building E(3)-equivariant interatomic potentials

mir-group

Density-functional toolkit

JuliaMolSim

MDAnalysis is a Python library to analyze molecular dynamics simulations.

MDAnalysis