Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions.

Merkys, Andrius; Vaitkus, Antanas; Grybauskas, Algirdas; Konovalovas, Aleksandras; Quirós, Miguel; Grazulis, Saulius

Merkys, Andrius; Vaitkus, Antanas; Grybauskas, Algirdas; Konovalovas, Aleksandras; Quirós, Miguel; Grazulis, Saulius.

Afiliação

Merkys A; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania. andrius.merkys@gmc.vu.lt.
Vaitkus A; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.
Grybauskas A; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.
Konovalovas A; Department of Biochemistry and Molecular Biology, Institute of Biosciences, Life Sciences Center, Vilnius University, Vilnius, Lithuania.
Quirós M; Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain.
Grazulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.

J Cheminform ; 15(1): 25, 2023 Feb 23.

Article em En | MEDLINE | ID: mdl-36814296

Palavras-chave

Crystallography Open Database; Graph isomorphism; Molecular graphs; SMILES

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Cheminform Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Lituânia

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