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tttor / csipb-jamu-prj

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http://ijah.apps.cs.ipb.ac.id
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Multiple Pubchemm CIDs, InchiKeys for one CAS #128

Open tttor opened 7 years ago

tttor commented 7 years ago

E.g cas_50-14-6_pubchem_prop cas_140932-79-2_pubchem_prop

tttor commented 7 years ago

multiple smiles: /pubchem_prop_20170301-1545$ grep -nr "CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3" * cas_28832-07-7_pubchem_prop.json:6: "CanonicalSMILES": "CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3", cas_28832-07-7_pubchem_prop.json:13: "CanonicalSMILES": "CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3", cas_28832-07-7_pubchem_prop.json:20: "CanonicalSMILES": "CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3", cas_28832-07-7_pubchem_prop.json:21: "IsomericSMILES": "CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3", cas_517-66-8_pubchem_prop.json:6: "CanonicalSMILES": "CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3",

tttor commented 7 years ago

multiple CAS for one CID:

https://pubchem.ncbi.nlm.nih.gov/compound/trans-Anethole so CIDs can not be unique wrt CAS

tttor commented 7 years ago

duplicate inchikey for 2 diff cas (because one CID has multiple CAS) pubchem_prop_20170301-1545$ grep -nr RUVINXPYWBROJD-ONEGZZNKSA-N * cas_104-46-1_pubchem_prop.json:9: "InChIKey": "RUVINXPYWBROJD-ONEGZZNKSA-N", cas_4180-23-8_pubchem_prop.json:9: "InChIKey": "RUVINXPYWBROJD-ONEGZZNKSA-N",

tttor commented 7 years ago

also: psycopg2.IntegrityError: duplicate key value violates unique constraint "compound_com_iupac_name_key" DETAIL: Key (com_iupac_name)=(1-methoxy-4-[(E)-prop-1-enyl]benzene) already exists.