From: Stefan B. <ste...@he...> - 2014-01-21 19:53:18
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Dear developers of the CDK package, after having tried to reproduce the mass autocorrelation descriptors calculated by CDK and after some investigation in the source code, I found out that the nomenclature provided by CDK is contradictory to the nomenclature provided in literature. In line 52 of the class ‘AutocorrelationDescriptorMass' you name the descriptors ATSm1, ATSm2, ATSm3, ATSm4, ATSm5, but in fact, the number does not correspond to the real number of 'edges' between the atoms. The usual naming would be ATSm0, ATSm1, ATSm2, ATSm3, ATSm4. Best regards, Stefan Brandmaier Helmholtz Zentrum München Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH) Ingolstädter Landstr. 1 85764 Neuherberg www.helmholtz-muenchen.de Aufsichtsratsvorsitzende: MinDir´in Bärbel Brumme-Bothe Geschäftsführer: Prof. Dr. Günther Wess, Dr. Nikolaus Blum, Dr. Alfons Enhsen Registergericht: Amtsgericht München HRB 6466 USt-IdNr: DE 129521671 |
From: John M. <joh...@gm...> - 2014-01-22 09:46:01
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Hi Stefan, Just to clarify you are saying the naming is wrong because the labels are ‘1’, ‘2’, … ‘5’ but it actually checks the distances of ‘0’, ‘1’, … ‘4’ (indices). I’m not familiar with the method so should the names be changed (would dist=0 make sense for this descriptor?) or the correct distances checked? Many thanks, John On 21 Jan 2014, at 19:32, Stefan Brandmaier <ste...@he...> wrote: > Dear developers of the CDK package, > > after having tried to reproduce the mass autocorrelation descriptors calculated by CDK and after some investigation in the source code, I found out that the nomenclature provided by CDK is contradictory to the nomenclature provided in literature. > > In line 52 of the class ‘AutocorrelationDescriptorMass' you name the descriptors ATSm1, ATSm2, ATSm3, ATSm4, ATSm5, but in fact, the number does not correspond to the real number of 'edges' between the atoms. The usual naming would be ATSm0, ATSm1, ATSm2, ATSm3, ATSm4. > > Best regards, > Stefan Brandmaier > > > Helmholtz Zentrum München > Deutsches Forschungszentrum für Gesundheit und Umwelt (GmbH) > Ingolstädter Landstr. 1 > 85764 Neuherberg > www.helmholtz-muenchen.de > Aufsichtsratsvorsitzende: MinDir´in Bärbel Brumme-Bothe > Geschäftsführer: Prof. Dr. Günther Wess, Dr. Nikolaus Blum, Dr. Alfons Enhsen > Registergericht: Amtsgericht München HRB 6466 > USt-IdNr: DE 129521671 > > ------------------------------------------------------------------------------ > CenturyLink Cloud: The Leader in Enterprise Cloud Services. > Learn Why More Businesses Are Choosing CenturyLink Cloud For > Critical Workloads, Development Environments & Everything In Between. > Get a Quote or Start a Free Trial Today. > http://pubads.g.doubleclick.net/gampad/clk?id=119420431&iu=/4140/ostg.clktrk > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel |