On 9/25/07, Andreas Schüller <[EMAIL PROTECTED]> wrote: > If SMILES was a format without connectivity given (like PDB) I would > understand the need to do post-processing to get connectivity. But since > SMILES defines the connectivity explicitly I would expect the > SmilesParser to do this job as well.
Sure. The connectivity is really no problem; it is explicitely given, and is and will ever be read by the SMILES parser. This never was a problem. Bond orders are different. Even for PDB files deducing unknown bond orders is easier (using some simple bond length heuristics, as implemented in the RebondTool). A benzene ring (c1ccccc1) is no problem either... but that are more complex examples, for which deducing bond orders (not connectivity!) is a problem. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
