Not quite what you're asking for, but: if you're willing to use neo4j to store the graph (which rules out SPARQL I guess) you can use the RDKit neo4j plugin: https://github.com/rdkit/neo4j-rdkit That gets you efficient substructure search and similarity search.
-greg On Tue, Dec 1, 2020 at 4:04 PM Steve Vestal <steve.ves...@adventiumlabs.com> wrote: > Does anyone know of a structure database that can be queried using an > RDF query language like SPARQL? PubChemRDF can be accessed in RDF > format, but it encodes structures as SMILES strings, which cannot be > queried in this way. > > If not, can anyone suggest open source software that might be used to > construct a modest RDF dataset from an existing structure database for > the purpose of experimenting? For example, software that can translate > SMILES strings into an annotated graph data structure of some sort? > > Thanks in advance for any suggestions. > > > > > _______________________________________________ > Blueobelisk-discuss mailing list > Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss >
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