On Jul 30, 2007, at 10:41 AM, Christoph Steinbeck wrote: > 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.
The BFS approach would work OK for the chain type (which are contiguous paths) Chi descriptors, but will not be applicable to the Path, Path-Cluster types, where you need to consider rings and branches. I should also note that the latest version of Molconn-Z has simplified the definition of Path and Path-Clusters, which might make detection of these substructures easier - the current CDK implementation uses the original definition of these descriptors as used in older versions of Molconn-Z and ADAPT which are more complex substructures ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Did you hear that two rabbits escaped from the zoo and so far they have only recaptured 116 of them? ------------------------------------------------------------------------- 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
