[Cdk-devel] more SMARTS errros

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

Hi, I've added a test in RecursiveTest that will do SMARTS matching  
against a set of 142 SMILES strings that have been added to the data  
dir (src/data/smiles/drugs.smi).

Currently the test looks for the basic amine SMARTS: [NX3;H2,H1;!$ 
(NC=O)]

According to OB (2.1.1), there should be 0 hits (confirmed by the  
Dayligt web site). However the CDK gives 133 hits. For some reason I  
think this has to do with the adjacent carbonyl - but I'm not sure.

The test has been added to recursive test

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Rajarshi Guha  <rg...@in...>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04  06F7 1BB9 E634 9B87 56EE
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Bus error -- driver executed.