Dear Chris, Thank you very much for your fast reply. From the CDK-news 3/3 I assumed this was the case. Thanks for confirming.
Ciao, Peter -----Original Message----- From: Christoph Steinbeck [mailto:[EMAIL PROTECTED] Sent: Monday, July 30, 2007 4:42 PM To: Peter Maas Cc: [email protected] Subject: Re: [Cdk-user] Kier Hall topological descriptors, performance Peter, I don't think you are overlooking something. The code is very clean but the way the problem is implemented it catastrophic :-) (This is nothing against the author. At least, he did it!) The code performs a full substructure search for *every* possible path (length 2 to 6) instead of recording pathes while performing a breadth-first-search. It would be easy to adapt the breadth-first-search output of my cdk fingerprinter implementation for this purpose, but at the moment, I don't have time for that. Cheers, Chris Peter Maas wrote: > Hi All, > > I wanted to use the Kier Hall topological descriptors for a large > sdfile but it's seems to be very slow. I tested the calculator on a > sd-file containing 10 (not to complex) structures and it takes over a > minute on the following > platform: > > Windows 2000 > Java 1.6.0_02-b06 > Pentium 4 CPU 2.40 GHz > 1GB RAM > > ChiChainDescriptor: 5 sec. > ChiPathClusterDescriptor 25 sec. > ChiClusterDescriptor 4 sec. > ChiPathDescriptor: 46 sec. > > > Can anybody confirm the low performance? > Is it due to the set-up of the program (query all possible fragments > per > ordered) or am I overlooking something here? > > Thanks, > > Peter > > --------------------- > Specs > Kluyverweg 6 > 2629 HT DELFT > The Netherlands > > p +31 15 2518139 (direct) > f +31 15 2518181 > www.specs.net > [EMAIL PROTECTED] > --------------------- > > > > ---------------------------------------------------------------------- > --- This SF.net email is sponsored by: Splunk Inc. > Still grepping through log files to find problems? Stop. > Now Search log events and configuration files using AJAX and a browser. > Download your FREE copy of Splunk now >> http://get.splunk.com/ > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user -- PD Dr. Christoph Steinbeck Lecturer in Chemoinformatics Univ. Tuebingen, WSI-RA, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071-29-78978 Fax: (+49/0) 7071-29-5091 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
