wd_maintenance_chemicals_smiles_isomeric_inchi_no_stereo

• License: https://creativecommons.org/publicdomain/zero/1.0/

rq turtle/ttl

• maintenance
• chemicals

Chemicals with isomeric SMILES but no InChI stereo (or isotope) layer.

Use at

• https://query.wikidata.org/sparql

PREFIX wdt: <http://www.wikidata.org/prop/direct/>
#title: Chemicals with isomeric SMILES but no InChI stereo (or isotope) layer
SELECT ?structure ?smiles ?inchi WHERE {
    ?structure wdt:P2017 ?smiles.
    ?structure wdt:P234 ?inchi.
    FILTER(
        !REGEX(STR(?inchi), "/[btsmi]")
    )
}

graph TD
classDef projected fill:lightgreen;
classDef literal fill:orange;
classDef iri fill:yellow;
  v1("?inchi"):::projected 
  v3("?smiles"):::projected 
  v2("?structure"):::projected 
  f0[["not regex(str(?inchi),'/#91;btsmi#93;')"]]
  f0 --> v1
  v2 --"wdt:P2017"-->  v3
  v2 --"wdt:P234"-->  v1