From: Egon W. <ego...@gm...> - 2012-12-11 13:32:37
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On Tue, Dec 11, 2012 at 1:48 PM, Nina Jeliazkova <jel...@gm...> wrote: > On 11 December 2012 07:54, Egon Willighagen <ego...@gm...> wrote: >> On Sun, Dec 9, 2012 at 10:31 PM, John May <jo...@eb...> wrote: >> I think that method should configure all properties an atom type >> definition file may contain, and thus that it should configure the >> above properties. I consider this a bug. > > Right, but in principle a HashMap per atom is a bit of overkill, if > this information is only used in few cases. That is a good point. The same actually applies to any of the 'field based' atom type properties. I guess this is why I have been thinking about making the IAtom not extend IAtomType but encapsulate it, so that we can have, perhaps, an enum of CDK atom types (and an enum for $foo atom types), etc... That way, we'd have that information only once per atom type too... more ideas welcome! Egon -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) 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 |