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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

package used to access the ANI-1 data set

chempleter

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

pycontact

PyContact