[Cdk-devel] aromaticity detection in GasteigerPEPEPartialCharges

[Stefan K. <st...@we...>]

Dear co-developers,
the class GasteigerPEPEPartialCharges uses HueckelAromaticityDetector like 
this:
if(HueckelAromaticityDetector.detectAromaticity(ac))
Am I correct to think that this means aromaticity detection is done each time?
If so, I suggest:
1) To have a detectAromaticity flag and if this is set, to replace the above 
mentioned call with a loop checking if any aromaticity flag is in the 
atomcontainer on bonds or atoms
AromaticityDetection is also done on AtomContainers from an acSet which is 
generated like this:
IAtomContainerSet iSet = gR.getAllStructures(ac);
Does this mean aromaticity is "propagated" to the new AtomContainers?
If yes, I suggest
2) The same as in 1) for these AtomContainers.
The PartialPiChargeDescriptor would also have the flag, which could lead to 
another boost in descriptor calculation time.
Stefan