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On Jul 9, 2008, at 4:15 PM, Miguel Rojas Cherto wrote: > >> > The GasteigerPEPEPartialCharges is based on resonance structures. If > the method doesn't find any (line 237) and this is the case > for c1ccccc1CN what I can see, the method goes out no setting any > charge. But the ring itself will have resonance structures (?) So shouldn't they be taken into account? > One of the problems setting charge into an atom is that > atom.setCharge > method does not distinguish between what charge it means: either > sigma, > pi or total charge. I'm confused as to the semantics of the PEPE class. You note that if I use it, I don't need to use the PEOE class, since it will calculate both. But for my example, it doesn't calculate either of the charges. > My suggestion could > be to calculate the total charge, have a look to > PartialTChargePEOEDescriptor please. Aah, thanks. Wouldn't it make sense to have this class as part of the charge package and the descriptor would be a wrapper around it? - ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- A beer delayed is a beer denied. -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkh1H0YACgkQZqGSLFHnnoRfrQCgp7zy1EGh01rtJBrTE3M/wnqR 3FcAnRJrL64M3Hm7QXwaFd6Ull+j//TD =9gHl -----END PGP SIGNATURE----- ------------------------------------------------------------------------- Sponsored by: SourceForge.net Community Choice Awards: VOTE NOW! Studies have shown that voting for your favorite open source project, along with a healthy diet, reduces your potential for chronic lameness and boredom. Vote Now at http://www.sourceforge.net/community/cca08 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
