Molecular alignment as a penalized permutation Procrustes problem

DOI10.1007/s10910-012-0119-2zbMath1447.81225OpenAlexW2041932909MaRDI QIDQ1945542

Farnaz Heidar Zadeh, Paul W. Ayers

Publication date: 8 April 2013

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-012-0119-2

zbMATH Keywords

molecular similarityquantum QSAR\(k\)-nearest neighbor3D-QSARmolecular alignmentpermutation Procrustes problem

Mathematics Subject Classification ID

Molecular physics (81V55) General theory for finite permutation groups (20B05)

Related Items (1)

\texttt{Procrustes}: a python library to find transformations that maximize the similarity between matrices

Cites Work

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• On quantum molecular similarity measures (QMSM) and indices (QMSI)

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