> >> But, if in the above code I change the SMILES to c1ccccc1 and then > >> rerun, all the atoms are reported to have 0 implicit hydrogens, > > > > 0? or null? > > 0 > > >> whereas this should be for each atom. > > > > Don't understand this. Sorry. > > Sorry, that have been '2 for each atom' I don't think the smiles parser sets the implicit hydrogens, except Hs are given in the smiles. So I would not expect 2. > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > Q: What do you get when you put a spinning flywheel in a casket and > turn a corner? > A: A funeral precession.
-- Stefan Kuhn BSc MA IPB Halle AG Bioinformatik & Massenspektrometrie Weinberg 3 06120 Halle http://www.ipb-halle.de http://msbi.bic-gh.de [EMAIL PROTECTED] +49 (0) 345 5582 1474 Fax.+49 (0) 345 5582 1409 ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
