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On Jul 9, 2008, at 4:15 PM, Miguel Rojas Cherto wrote:
> My suggestion could
> be to calculate the total charge, have a look to
> PartialTChargePEOEDescriptor please.
I looked at the above descriptor and it basically adds the charges
obtained from the PEOE and PEPE classes.
As a result the partial charges calculated for c1ccccc1 and
C1=CC=CC=C1 are different (since the sigma charge calculation sees
the max bond order for atoms in the first case as 1 and for the
second case it sees 2). One possible fix is to check whether the
atoms/bonds are aromatic and if so, skip it. But the pi charge
calculation says that all the atoms have 0 partial charge (since it
says there are no resonance structures for benzene!)
It seems that currently G-M charges are broken :(
- -------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
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Breadth-first search is the bulldozer of science.
-- Randy Goebel
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