Re: [Cdk-user] NaN values for some WHIM descriptors

2010-01-27 Thread Rajarshi Guha
On Jan 27, 2010, at 5:58 AM, Vincent Le Guilloux wrote: > Quoting Rajarshi Guha : > > Yes indeed :). I had a quick look at the source code, and saw that > the problem arises in this loop: > > // look for symmetric & asymmetric atoms for the gamma descriptor > for (int i = 0; i < 3; i++) { >

Re: [Cdk-user] NaN values for some WHIM descriptors

2010-01-27 Thread Vincent Le Guilloux
Quoting Rajarshi Guha : > > 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 =

Re: [Cdk-user] NaN values for some WHIM descriptors

2010-01-26 Thread Rajarshi Guha
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