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egonw/wikidata.rq

Last active May 26, 2017 14:45
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Find stereoisomers and charge states
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wikidata.rq
SELECT ?mol ?molLabel ?InChIKey ?CAS ?ChemSpider ?CID ?ChEBI ?HMDB WHERE {
?mol wdt:P235 ?InChIKey .
OPTIONAL { ?mol wdt:P231 ?CAS }
OPTIONAL { ?mol wdt:P661 ?ChemSpider }
OPTIONAL { ?mol wdt:P662 ?CID }
OPTIONAL { ?mol wdt:P683 ?ChEBI }
OPTIONAL { ?mol wdt:P2057 ?HMDB }
FILTER (regex(str(?InChIKey), "^YTFVRYKNXDADBI-"))
SERVICE wikibase:label { bd:serviceParam wikibase:language "en". }
}
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