On Wed, Oct 5, 2011 at 2:40 AM, Rajarshi Guha <[email protected]> wrote: > On a somewhat related note, why does the atom type set aromaticity. > Shouldn't this be done via the perception class?
Is this the same problem with AtomTypeManipulator.configure() ? In the SMILES parser the new patches make sure to cache and restore the aromaticity flag after calling this configure() method, because it overwrites that flag... Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
