compchem

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

Publication-quality molecular graphics.

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

Library for reading and writing chemistry files

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

BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery

Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.

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

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

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

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.

Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.

Documentation and development website for Avogadro2

Python input file generators for Avogadro 2

Real time monitoring and visualization of Amber MD simulations

python package to plot reaction profiles

A collection of notebooks and scripts for the prediction of follow-up compounds in

Aitomia: AI agent for computational chemistry