Registry Computational Chemistry Ontology

Linked-data framework for connecting species in chemical kinetic reaction mechanisms with quantum calculations. A mechanism can be constructed from thermodynamic, reaction rate, and transport data that has been obtained either experimentally, computationally, or by a combination of both. In order to implement this approach, two existing ontologies, namely OntoKin, for representing chemical kinetic reaction mechanisms, and OntoCompChem, for representing quantum chemistry calculations, are extended. (from https://nfdi4cat.org/services/ontologie-sammlung/)

Prefix: worldavatar.compchem
Keywords: chemical and environmental engineering chemistry nfdi4cat nfdi4chem ontology
Links: Homepage OWL

Identifier Standards

Pattern for Local Unique Identifiers: No terms in worldavatar.compchem
Example Local Unique Identifier: No Terms in worldavatar.compchem

Contacts

Contact: Missing Contact
Contributors: submitter Charles Tapley Hoyt 0000-0003-4423-4370 cthoyt

Ontology

A summary of the relations in the Semantic Farm schema can be found here.

In Collection: NDFI4Cat Collection NFDI4Chem Collection

Metaregistry Computational Chemistry Ontology

The metaregistry provides mappings between the Semantic Farm and other registries. There are 1 mappings to external registries for this resource with 1 unique external prefixes.

Registry Name	Registry Metaprefix	External Prefix	Curate
TIB-TS	`tib`	`ontocompchem`

This name annotation was originally annotated in Bioregistry and is redistributed under the CC0 license.

Get the name:

>>> import bioregistry as br
>>> br.get_name("worldavatar.compchem")
'Computational Chemistry Ontology'

Get the homepage:

>>> import bioregistry as br
>>> br.get_homepage("worldavatar.compchem")
'https://como.ceb.cam.ac.uk/preprints/223/'

Get the OWL download link:

>>> import bioregistry as br
>>> br.get_owl_download("worldavatar.compchem")
'http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl'