All my work is with CDK 1.0.2 (official release). I've updated the bug report to show the results of an analysis showing how different descriptors affect each other.
2008/5/1 Rajarshi Guha <[EMAIL PROTECTED]>: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > 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
