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avogadro

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

xyzgraph

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

bblean

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

aarontools

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

graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

goodvibes

A python program to compute corrections to thermochemical data from frequency calculations

xyzrender

Publication-quality molecular graphics.

complax

COMPLAX is a Python tool to microsolvate molecules and optimize their geometry using xTB.

vib-analysis

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

pyssian

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.

pyssianutils

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

fragment-elaboration-scripts

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