Hi, I am using CDK to find substructures within an AtomContainer and write them out as SMILES. The problem I have with this workflow is related to the loss of aromaticity information when writing those substructure SMILES in case the substructure has matched within an aromatic ring for example.
Is there a way to write out SMARTS instead of SMILES? If not, do you think it is a nice idea to adapt the SmilesGenerator to write out SMARTS including aromaticity information? Best regards, Christoph -- Christoph Ruttkies Group Bioinformatics & Mass Spectrometry Leibniz Institute of Plant Biochemistry Weinberg 3 06120 Halle, Germany email: crutt...@ipb-halle.de phone: +49-345-5582-1471 fax: +49-345-5582-1409 ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=272487151&iu=/4140 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
