From: Rajarshi Guha <rxg218@ps...>  20041201 22:31:06

Hi, this is not directly related to CDK but since I have coded up the WHIM descriptors (with the exception of the problem below) I thought I'd ask here: I'm going by Todeschini et al. Persp. Drug. Disc. Des. 1998,9,355380. In this paper one of the directional WHIM descriptors (gamma) depends on the number of symmetric and asymmetric (in terms of values in the score matrix for a given PC) atoms. However if the number of symmetric atoms (defined as ns in the paper) is 0, then the gamma descriptors are undefined. Can anybody shed some light on this matter?  Rajarshi Guha <rxg218@...> <http://jijo.cjb.net>; GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE  Q: What's purple and commutes? A: An abelian grape. 