Jul
30
Wikidata visualizes SMILES strings with John Mayfield's CDK Depict
Wikidata is building up a curated collection of information about chemicals. A lot of data originates from Wikipedia, but active users are augmenting this information. Of particular interest, in this respect, is Sebastian's PubChem ID curation work (he can use a few helping hands!). Followers of my blog know that I am using Wikidata as source of compound ID mapping data for BridgeDb.
Each chemical can have one or two associated SMILES strings. A canonical SMILES, that excludes any chirality, and a isomeric SMILES that does include chirality. Because statement values can be linked to a formatter URL, Wikidata often has values associated with a link. For example, for the EPA CompTox Dashboard identifiers it links to that database.
Each chemical can have one or two associated SMILES strings. A canonical SMILES, that excludes any chirality, and a isomeric SMILES that does include chirality. Because statement values can be linked to a formatter URL, Wikidata often has values associated with a link. For example, for the EPA CompTox Dashboard identifiers it links to that database.
