On Thu, May 1, 2008 at 9:32 PM, Noel O'Boyle <[EMAIL PROTECTED]> wrote: > The following program shows that the TPSA of the molecule with SMILES > "CCCN" changes when you calculate the value of the > autoCorrelationPolarizability descriptor. I note that there is no > problem if you add explicit hydrogens. However, TPSA should be > independent of explicit hydrogens (according to the JavaDoc for > CDK1.0.2). Is there any explanation for this?
That should not be the case, the QSAR code should be read-only. Your code example shows a bug. Please file a bug report. Can't say directly what it going on exactly, so file a bug report, ensuring that someone will look at it. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by the 2008 JavaOne(SM) Conference Don't miss this year's exciting event. There's still time to save $100. Use priority code J8TL2D2. http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
