From: Stefan K. <st...@we...> - 2008-02-26 23:50:05
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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 |