Molecular Python Packages

e3fp

3D molecular fingerprints

stmol

This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

molecularnodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

numgrid

Numerical integration grid for molecules.

writhe-tools

A high-performance Python package for computing the geometric descriptor writhe from 3D coordinate data.

desmondtools

Tools for Schrodinger Desmond

xiplot

Interactive data visualization tool

xiplot-filetypes

Xiplot plugin for additional file types