Graph isomorphism‑based algorithm for cross‑checking chemical and crystallographic descriptions
Metadata
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BMC
Materia
Molecular graphs Graph isomorphism SMILES Crystallography Open Database
Date
2023-02-23Referencia bibliográfica
Merkys, A... [et al.]. Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions. J Cheminform 15, 25 (2023). [https://doi.org/10.1186/s13321-023-00692-1]
Sponsorship
Research Council of Lithuania under Grant agreement No. MIP-20-21Abstract
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.