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.

bblean

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

xyzgraph

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

aarontools

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

graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

xyzrender

Publication-quality molecular graphics.

chemdiagrams

Tools for the creation of reaction energy diagrams

goodvibes

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

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.

pyssianutils

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

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.

fragment-elaboration-scripts

No description available