[Cdk-user] SMARTS query

[Rajarshi G. <rg...@in...>]

Hi, I know that recursive SMARTS is not supposed to be working in the  
non-JJTree version. Is it also broken in the JJTree version?

I have a molecule: CC(=O)CN	

1. Trying to identify the carbonly oxygen using [$(C=O)] gives me  
five hits (basically matches every atom) when using the JJTree parser  
and 3 hits (every carbon is a match) when using the non-JJTree matcher.

What are the plans on improving the recursive SMARTS capabilities?

2. Not really related to the CDK implementation, but how would one  
define a SMARTS that matches a carbonly C or a carbon attached to  
NH2. I thought that [$(C=O);$(CN)] would work but Daylight says this  
doesn't match anything

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Rajarshi Guha  <rg...@in...>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04  06F7 1BB9 E634 9B87 56EE
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The only perfect science is hindsight.