#935 Explicit hydrogen matching problem

[Witek Mozga]

I have a structure like this O=c1cc[nH]c(=O)n1O in the database.
When I`m searching for O=c1ccnc(=O)n1O it fails to find it.

This problem doesnt occur for Nc1nnc([nH]1)N or Nc1[nH]nc(n1)N. When Im searching for Nc1nnc(n1)N both can be found.

Also when generating SVG image O=c1cc[nH]c(=O)n1O gives right structure but O=c1ccnc(=O)n1O gives the saturated one (picture)

Is this a bug or my misinterpretation?

[Chris Morley]

When O=c1ccnc(=O)n1O is used as SMARTS (as with the commandline -s option) it matches O=c1cc[nH]c(=O)n1O. But when using fastsearch the target pattern has to be valid SMILES (because a fingerprint is made from it). O=c1ccnc(=O)n1O is not valid SMILES. (Try it on www.daylight.com/daycgi/depict.) In some cases, like Nc1nnc(n1)N, OpenBabel will helpfully interpret incorrect SMILES as a molecule and so fastsearch will work ok.