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.

chempleter

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

molecode

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

ani1datatools

package used to access the ANI-1 data set

pycontact

PyContact