On Sep 14, 2007, at 5:14 AM, Robert Stones wrote: > Hi > > Can anyone give me a simple snippet of code to calculate molecular > desciptors e.g. 4SP3
In general the process is to calculate all the variants of a given descriptor. So for 4SP3 you'd want to evaluate the ChiPath descriptor and pull out the value for 4SP3 To evaluate a descriptor see http://cheminfo.informatics.indiana.edu/ ~rguha/code/java/#desc > and how you generate a list of all the descriptors > avaialble ? Create an instance of DescriptorEngine and then you can get a list of descriptor class names, or get class names that implement a specific descriptor interface etc. ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- He who is in love with himself has at least this advantage -- he won't encounter many rivals. -- Georg Lichtenberg, "Aphorisms" ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
