From: Nina J. <ni...@ac...> - 2009-01-14 13:51:42
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Nikolay Kochev wrote: >> I think that the SMILES parser should return a molecule with all >> information *explicitly* encoded in the SMILES, which, in my opinion, is >> element symbols, bonds, bond orders and aromaticity. >> Any additional information needed to deduce this may also be computed. >> Still, I would think that there is no need to run the aromaticity >> detector. Atoms are coded as aromatic explicitly, so no detection needed >> there. >> >> Can anyone remind me why we need to run the Aromaticity Detection inside >> the SMILES parser then? >> >> > > IMHO > In some cases aromaticity detection would be needed because there at least > two ways in SMILES standard to define aromaticity. > For example benzene can be represented by: > c1ccccc1 and C1=CC=CC=C1 > For the second case aromaticity detection would be need > ... and bond order detection for the first case. Best regards, Nina > Best regards > Nick > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by: > SourcForge Community > SourceForge wants to tell your story. > http://p.sf.net/sfu/sf-spreadtheword > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel > |