Validation of the Crystallography Open Database using the Crystallographic Information Framework

Data curation practices of the Crystallography Open Database (COD) are described with additional focus being placed on the formal validation using the Crystallographic Information Framework (CIF). The cif_validate program, capable of validating CIF files against both the DDL1 and the DDLm dictionari...

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Detalles Bibliográficos
Autores principales: Vaitkus, Antanas, Merkys, Andrius, Gražulis, Saulius
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
CIF applications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8056762/
https://www.ncbi.nlm.nih.gov/pubmed/33953659
http://dx.doi.org/10.1107/S1600576720016532
Descripción
Sumario:Data curation practices of the Crystallography Open Database (COD) are described with additional focus being placed on the formal validation using the Crystallographic Information Framework (CIF). The cif_validate program, capable of validating CIF files against both the DDL1 and the DDLm dictionaries, is presented and used to process the entirety of the COD. Validation results collected from over 450 000 CIF files are demonstrated to be a useful resource in the data maintenance process as well as the development of the underlying ontologies. A set of programs intended to aid in the dictionary migration from DDL1 to DDLm is also presented.

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