On Jan 26, 2010, at 11:30 AM, Vincent Le Guilloux wrote: > Dear cdk users, > > It seems that it's impossible to get other results than NaN values for > the following descriptors: > > Wgamma1.unity = NaN > Wgamma2.unity = NaN > Wgamma3.unity = NaN > WG.unity = NaN
It's a known (but unfortunately undocumented) issue. I've seen these NaN's from time to time but haven't gotten round to investigating it. If I recall correctly the problem is in the determination of assymetric and symetric atoms (gamma descriptors) ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- A beer delayed is a beer denied. ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
