compchem topic

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

OpenChemistry

Library for reading and writing chemistry files

chemfiles

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

OpenChemistry

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

patonlab

Searching for structural similarities across billions of molecules in milliseconds

ashvardanian

Real time monitoring and visualization of Amber MD simulations

cbouy

Python tools for automating routine tasks encountered when running quantum chemistry computations.

QChASM

QSARtuna: QSAR model building with the optuna framework

MolecularAI

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

maserasgroup-repo

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

DrugBud-Suite