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On May 1, 2008, at 3:42 PM, Rajarshi Guha wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > 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! I tested it out on the recent (last few days) trunk code and I don't see the problem. Also I looked at the code and it appears that things are being cloned properly. Was your test with trunk? - ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- Got Mole problems? Call Avogadro at 6.02 x 10^23. -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkgaJVcACgkQZqGSLFHnnoRfAgCgt7tMG1FrFCDE8huoGSCivBlQ x00AoJtMTFl45keyyE59MwdMDDqnVFA+ =jxy3 -----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
