I have filed a bug report as suggested. 2008/5/1 Rajarshi Guha <[EMAIL PROTECTED]>: > -----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! > > 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----- >
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