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From: Rajarshi G. <rg...@in...> - 2009-03-07 00:37:34
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On Mar 6, 2009, at 7:14 PM, Andrew Dalke wrote: > I don't think OpenBabel has code that can easily be adapted to > this. OEChem might, but it's a corner I don't know about. I > don't think RDKit nor CDK make it easy either. In the CDK you can get the AST for a given SMARTS query - I suppose you could then play with the two AST's ------------------------------------------------------------------- Rajarshi Guha <rg...@in...> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. |