Compchem Python Packages

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

goodvibes

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

graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

aarontools

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

xyzrender

Publication-quality molecular graphics.

complax

A Python tool for automating microsolvation and geometry optimization using xTB.

vib-analysis

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

pyssian

Parser Library for Gaussian Files

pyssianutils

A CLI with utils for everyday tasks in CompChem developed with pyssian

fragment-elaboration-scripts

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