Hi Kevin, Rajarshi, On Sat, Mar 17, 2012 at 7:27 PM, <[email protected]> wrote: > Here's a copy of what I posted originally but slightly recoded to have the > functions return > values instead of having them change passed objects as Rajarshi suggests. No > other > changes made (I hope!). I am currently trying to do a slightly more > substantial recode > which uses checking of each atom in the 'local' group of fused rings - but I > have run > into a few problems with determining which atoms to check. Still, it's > looking quite > promising.
I have converted this into a patch, and rebased the previous patches and this one on the latest cdk-1.4.x: https://github.com/egonw/cdk/commits/371-14x-dbst These are the patches for the DBST: [371-14x-dbst] [github/371-14x-dbst] Helper methods now return results, rather than change parameter content, and uses interfa~ Added Kevin Lawson to the list of AUTHORS The Bioclipse test case of failing bond order assignment Unit test with the SMILES reported by Kevin Lawson Split up into ring systems before running the AllRingsFinder to speed up the algorithm (patch by Kevin Lawson) So, this patch speeds up detection, but does not solve all structures, such as the compound Ola and I ran into (one of the two new unit tests). Also, the quinone test still fails after the patch, but is therefore not a regression. The most recent patch addresses Rajarshi's comments. Rajarshi, can you do the formal final review? Kevin, the larger rewrite we will discuss further, for master. When I tried that yesterday morning on the train, it caused several unit tests in the test suite to fail... can you please have a look at those? 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 ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
