From: Rajarshi G. <rg...@in...> - 2008-01-15 19:17:05
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Thanks - I've updated the Javadocs On Jan 15, 2008, at 1:51 PM, Christoph Steinbeck wrote: > Rajarshi Guha wrote: > >> So just to be explicit, a benzene ring is considered to be 'self- >> connected' - correct? > > Yes. > I'm the original author of this tool and the reason for the confusion > here is clearly a terminology problem. > > "To partition" means to divide into parts. > As this method is supposed to cut the molecules into connected ring > systems (and yes, a single ring is the simplest version of a ring > system), the correct result for biphenyl is two ring sets. > > However, and that might have caused the confusion, one might > misinterpret the partition (http://en.wikipedia.org/wiki/ > Graph_partition) > as the number of cuts needed in order to achieve the partitioning, > which > in this case is one, of course. > But that both not correct use of the term and not intended here :-) > > So, there is not bug, just very insufficient documentation. :-) > > Cheers, > > Chris > > > -- > Dr. Christoph Steinbeck > Team Leader Chemoinformatics and Metabolism > European Bioinformatics Institute (EBI) > Wellcome Trust Genome Campus > Hinxton, Cambridge CB10 1SD UK > Phone +44 1223 49 2640 > > What is man but that lofty spirit - that sense of enterprise. > ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------- Rajarshi Guha <rg...@in...> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- All great ideas are controversial, or have been at one time. |