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

DEPRECIATED - renamed to graphRC.

pyssianutils

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

pyssian

Parser Library for Gaussian Files

fragment-elaboration-scripts

No description available