Hi all,
I'm trying to match with SMARTS a SMILES against itself:
SmilesParser sp = new SmilesParser(
NoNotificationChemObjectBuilder.getInstance()
);
IMolecule mol = sp.parseSmiles("n1nncn1");
SMARTSQueryTool tool = new SMARTSQueryTool("n1nncn1");
if (tool.matches(mol)) {
System.out.println("count: " + tool.countMatches());
}
But this returns 0 hits, instead of the 1 I except...
What am I doing wrong here?
Egon
--
Dr E.L. Willighagen
Post-doc @ Uppsala University (only until 2010-09-30)
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
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