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On Jul 9, 2008, at 2:51 PM, Miguel Rojas Cherto wrote:
>
>
> How you say the PEPE method calculate internally the sigma charges but
> for the resonance structures which are resulting for the molecule in
> question. That means it takes any effect to calculate previously the
> sigma charge for the unknown molecules. So, you can use the PEPE class
> without to call the PEOE class.
Thanks for the info. However something seems to be wrong. I'm
generating an IAtomContainer from c1ccccc1CN and then doing
CDKHueckelAromaticityDetector.detectAromaticity(mol1);
addExplicitHydrogens(mol1);
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol1);
lpcheck.saturate(mol1);
GasteigerPEPEPartialCharges pepe = new GasteigerPEPEPartialCharges();
pepe.calculateCharges(mol1);
However, when I print the charge on each atom via atom.getCharge()
all of them have 0
I don't think that this is correct. Do you know why this might be the
case?
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Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
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COBOL is for morons.
-- E.W. Dijkstra
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