/tools/mol-ellipsize
mol-ellipsize
andrewtarzia/mol-ellipsize
16 stars0 forksTeXAdded February 4, 2026
summary
The 'mol-ellipsize' tool calculates the size of molecules by fitting an ellipsoid around their van der Waals cloud based on multiple conformers. It utilizes RDKit for generating conformer ensembles and provides functionality for molecular size analysis, making it useful in computational chemistry applications.
description
Molecular size calculation based on ellipsoid fitting over N conformers
topics
chemistrymoleculesmolecular-sizehigh-throughputrdkit
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