wikidata-chemistry-curation

functionalGroupsWithoutCXSMILES.rq

Code examples: curl

SPARQL

SELECT ?fg ?fgLabel ?cxsmiles WHERE {
  ?fg wdt:P31/wdt:P279* wd:Q170409 .
  MINUS { ?fg wdt:P10718 ?cxsmiles }
  SERVICE wikibase:label { bd:serviceParam wikibase:language "[AUTO_LANGUAGE],mul,en". }
}

Execute or Edit

Output

fg	cxsmiles
acetamido group (edit)
peroxyacetyl group (edit)
benzhydryl (edit)
cinnamyl group (edit)
cumyl group (edit)
phenethyl group (edit)
styryl group (edit)
dodecyl group (edit)
cyclopropyl group (edit)
methylene group (edit)
vinylene group (edit)
vinylidene group (edit)
isocyanide group (edit)
2-methoxyethoxymethyl group (edit)
2-(Trimethylsilyl)ethoxymethyl (edit)
Q11319313 (edit)
Q11343884 (edit)
aldehyde group (edit)
carboxymethyl (edit)
Heptyl group (edit)
hexyl group (edit)
Q24890263 (edit)
cyanomethyl group (edit)
2,4-dinitrophenyl group (edit)
aminobenzal (edit)
trichloromethyl (edit)
sec-butyl group (edit)
isobutyl (edit)
mesyl group (edit)
mesyl group (edit)
1-Propynyl group (edit)
methanetriyl group (edit)
methanylylidene group (edit)
azanediyl group (edit)
azanylylidene group (edit)
azanylidyne group (edit)
nitroso group (edit)
L-tyrosyl group (edit)
D-tyrosyl group (edit)
aminomethyl group (edit)
ethene-1,1-diyl group (edit)
propionyl (edit)
methylidene group (edit)
phenoxy group (edit)
hexadecyl (edit)
Dimethoxytrityl (edit)
Electron-withdrawing group (edit)
azinoyl group (edit)
carbonate group (edit)
chloryl group (edit)
chloryl group (edit)
diazo group (edit)
thioketone group (edit)
thioaldehyde group (edit)
perchloryl group (edit)
perchloryl group (edit)
ketene group (edit)
hydroperoxyl group (edit)
Octyl group (edit)
Q131785069 (edit)

Code examples

curl

curl -o functionalGroupsWithoutCXSMILES.rq https://raw.githubusercontent.com/egonw/SARS-CoV-2-Queries/master/sparql/functionalGroupsWithoutCXSMILES.rq
curl -H "Accept: text/tab-separated-values" -G https://query.wikidata.org/bigdata/namespace/wdq/sparql --data-urlencode query@functionalGroupsWithoutCXSMILES.rq

This SPARQL query is available under CCZero.

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