Compchem Python Packages

goodvibes

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

xyzgraph

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

graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

avogadro

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

bblean

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

xyzrender

Publication-quality molecular graphics.

aarontools

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

chemdiagrams

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

plotprofile

python package to plot reaction profiles

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