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

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

QSARtuna: QSAR model building with the optuna framework

Searching for structural similarities across billions of molecules in milliseconds

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.

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

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.

Python input file generators for Avogadro 2

Real time monitoring and visualization of Amber MD simulations

Documentation and development website for Avogadro2

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

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

Data used for testing overreact. Includes data related to a manuscript in preparation.

Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.

Gaussian software job automation. But can be modified for other computational softwares also.

ERC PTEROSOR website