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Updated: Aug 9, 2025
Microcrystallography of Protein Crystals and In Cellulo Diffraction
Published on: July 21, 2017
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
Andrius Merkys1, Antanas Vaitkus2, Algirdas Grybauskas2
1Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania. andrius.merkys@gmc.vu.lt.
Abstract:
Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations. This publication presents a method to cross-check such descriptions using a canonical representation and isomorphism of molecular graphs. If immediate agreement between compound descriptions is not found, the algorithm derives the minimal set of simplifications required for both descriptions to arrive to a matching form (if any). The proposed algorithm is used to cross-check chemical descriptions from the Crystallography Open Database to identify coherently described entries as well as those requiring further curation.
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