Chemical reaction network knowledge graphs: the OntoRXN ontology.

ABSTRACT: The organization and management of large amounts of data has become a major point in almost all areas of human knowledge. In this context, semantic approaches propose a structure for the target data, defining ontologies that state the types of entities on a certain field and how these entities are interrelated. In this work, we introduce OntoRXN, a novel ontology describing the reaction networks constructed from computational chemistry calculations. Under our paradigm, these networks are handled as undirected graphs, without assuming any traversal direction. From there, we propose a core class structure including reaction steps, network stages, chemical species, and the lower-level entities for the individual computational calculations. These individual calculations are founded on the Onto

SUBMITTER: Garay-Ruiz D 

PROVIDER: S-EPMC9153116 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature