Molecular Structures Python Packages

gemmi

macromolecular crystallography library and utilities

biopandas

Working with molecular structures in pandas DataFrames

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

stko

A collection of molecular optimisers and property calculators for use with stk.

molecularnodes

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

ani1datatools

A data set of 20 million calculated off-equilibrium conformations for organic molecules

chempleter

Chempleter is a lightweight generative model to predict syntactically valid extensions of molecular structures.

pycontact

Analysis of non-covalent interactions in MD trajectories