Business' relevance

TBD

Diagram for Query Pattern

TBDThis competency question aims to link a machine-readable string to a Substance to help the user with the chemical representation of the entity. There are many ways of expressing the structure of a substance and for complex substances expression cis-trans isomers, tautomers or chiral nodes, and a visual representation is often much easier for the user. While an ID key (such as CAS number, UNII, or InChlKey) can be a good and quick way to uniquely identify a substance and redirect to its corresponding source, it is not of any help to understand the chemical structure. On the other hand, long and detailed chemical names such as IUPAC, shorter like INN or any brand names/synonyms even if readable by a human, are not readable by machine. The necessity of having a robust, machine-generated/machine-readable string to represent the molecular formula is therefore a necessity to help the user visualize the 3D structure of the molecule. Models such as SMILES or InChI allow a systematic, reproducible generation of a string that corresponds to the desired entity. Transforming this string in an image would greatly helps the user to better understand the molecular structure of the substance.

Diagram for Query Pattern

Diagram 1: Query pattern diagram for SPARQL Query

Test Data

Amlodipine example: https://github.com/edmcouncil/idmp/blob/master/EXT/Examples/AmlodipineExample.rdf

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