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project-gemmi
gemmi

macromolecular crystallography library and utilities

799K 348 57
rasbt
biopandas

Working with molecular structures in pandas DataFrames

35K 751 117
lukasturcani
stk

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

7K 284 53
JelfsMaterialsGroup
stko

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

4K 24 9
bradyajohnston
molecularnodes

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

1K 1K 121
isayev
ani1datatools

package used to access the ANI-1 data set

510 102 17
davistdaniel
chempleter

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

322 14 1
maxscheurer
pycontact

PyContact

67 68 13
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