/tools/mofstructure
mofstructure
bafgreat/mofstructure
summary
The mofstructure package is designed for the manipulation of metal-organic frameworks (MOFs) and other porous materials. It allows users to compute geometric properties, remove unbound guest molecules, and deconstruct MOFs into building units while providing cheminformatics data such as SMILES and InChI identifiers.
description
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
topics
asalcdomspldporositysbumofstructureinchiinchikeysmiles
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