Hi, I'm using RDKit 2017.09 with Postgres 9.5 and a substructure query is
failing when the query SMILES is
C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=CC(=C4)C5=CC=CN=C5)N=C3
The error reported from Postgres is
PSQLException: ERROR: could not create molecule from SMILES
'C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=CC(=C4)C5=CC=CN=C5)N=C3'
Position: 81
The SMILES is parsed by CDK and JChem and I can't see why this should fail.
I must be missing something obvious (?)
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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