On Jul 28, 2007, at 5:12 PM, Christoph Steinbeck wrote: > Rajarshi, > > thanks. I think your posting did not receive the excitement that it > deserved :-) > The start of a pharmacophore package is as large a step for CDK as was > the start of QSAR development. > Although your question regarding incorporation into CDK got > unanswered, > it seems that some things happened behind the scenes because the > code is > already in SVN :-)
Yes I committed to SVN as it basically works - more general testing is dependent on the underlying SMARTS parsing, but if you give simple enough SMARTS (i.e., avoid recursive SMARTS) the code seems to work fine. The next step would be to include angle constraints > It would be absolutely great to see a small CDK News article with > examples on how to use this package. Certainly ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- AIBOHPHOBIA - the fear of palindromes. ------------------------------------------------------------------------- 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
