Smiles resolution of 5263-34-3

mcs07 / CIRpy

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

https://cirpy.readthedocs.io

MIT License

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Smiles resolution of 5263-34-3 #10

Open alrichardbollans opened 11 months ago

alrichardbollans commented 11 months ago

with cirpy.resolve('5263-34-3', 'smiles') the result is '[Cl]|[Hg]|12|[OH+]=C(CC[OH+]|1C)NC3CCCCC23' which I don't think is valid. I believe this is the compound it should resolve to: https://pubchem.ncbi.nlm.nih.gov/substance/273559422

CIRpy version: v1.0.2

alrichardbollans commented 11 months ago

Also adding to this that '524-63-0' also appears to resolve incorrectly to INCHIKey 'PSXDRNCJTBOUPR-UHFFFAOYSA-N', and smiles '[Cl-].OC(C1CC2CC[NH+]1CC2C=C)c3ccnc4ccc(O)cc34' when it should resolve to https://commonchemistry.cas.org/detail?cas_rn=524-63-0