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On May 1, 2008, at 3:32 PM, Noel O'Boyle 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? I assume that the autocorr descriptor is not properly making a local clone of the molecule. This was the case for some other descriptors which I had though I'd fixed. But apparently not! As Egon, suggested, please file a bug report - ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- After a number of decimal places, nobody gives a damn. -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkgaHTYACgkQZqGSLFHnnoRvqQCgly5AI2U4z3F3yOGUccCeykW6 YugAoNn7MLk+3h19VcCBZ8DK32Hs9SnC =OeVn -----END PGP SIGNATURE----- ------------------------------------------------------------------------- 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
