On Aug 7, 2008, at 9:50 PM, "" <[EMAIL PROTECTED]>
<[EMAIL PROTECTED]> wrote:
> public class Test {
>
> public static void main(String[] args) throws CDKException {
> SmilesParser sp = new SmilesParser();
> AtomContainer atomContainer = (AtomContainer) sp
>
> .parseSmiles("NC5NCNC1C5(NCN1C2OC(C(O)C2(O))C(OP(O)(=O)OP(O)(=O)
> OP(O)(O)=O)c3c
> cc4c(O)cccc4(c3))");
Sorry for the hasty mail - the SMILES is indeed correct.
> QueryAtomContainer query = SMARTSParser.parse("C1CCCCC1");//or
> these
> SMILES:("c1ccc2ccccc2(c1)");//("c1ccccc1");
The above query works fine in trunk, if you use the SMARTSQueryTool
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Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
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