From: Miguel R. C. <m....@la...> - 2008-05-20 14:21:50
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Hi all, I finish branch /branches/miguelrojasch-IP which was supposed to close the bug predicting the necessary energy to ionize orbitals localized principally in heteroatoms and double bonds. The improvements has been: - Model to predict ionizatio potential based on weka software with the function LeastMedSq - Divided the classification in different models according with which group they belong - Removed bug 1860497 which Descriptors are not anymore dependents between them - Create new Interface for IChargeCalculator which makes clean the code grouping blablaCharges methods. IChargeCalculator is a extension of IElectronicPropertyCalculator - Added method in StructureResonanceGenerator which extracts container in resonance given an IAtom object - etc.. Here I also attached the junit-test-results comparing with trunk. It would be very nice if you could take at look before to submit to trunk and replay suggestions. Thanks in advance, Miquel |
From: Egon W. <ego...@gm...> - 2008-05-22 04:16:35
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Hi all, On Tue, May 20, 2008 at 4:20 PM, Miguel Rojas Cherto <m....@la...> wrote: > I finish branch /branches/miguelrojasch-IP which was supposed to close > the bug predicting the necessary energy to ionize orbitals localized > principally in heteroatoms and double bonds. The improvements has been: Today, I visited Miguel and we I scanned the results and the patch itself, and all looks fine to me. Miguel and I will be merging the branch with trunk today. Egon -- ---- http://chem-bla-ics.blogspot.com/ |