From: Stefan K. <ste...@eb...> - 2009-12-15 11:09:11
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There used to be a CarbonConnectivityOrderZeroDescriptor - does anybody know what this is now or if it has been removed or whatever? Stefan -- Stefan Kuhn B. Sc. M. A. Software Engineer in the Chemoinformatics and Metabolism Team European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2657 Fax +44 (0)1223 494 468 |
From: Rajarshi G. <raj...@gm...> - 2009-12-15 13:46:17
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IIRC it was dropped since one of the Chi descriptors did the same thing On Dec 15, 2009, at 6:08 AM, Stefan Kuhn wrote: > There used to be a CarbonConnectivityOrderZeroDescriptor - does > anybody know > what this is now or if it has been removed or whatever? > Stefan > -- > Stefan Kuhn B. Sc. M. A. > Software Engineer in the Chemoinformatics and Metabolism Team > European Bioinformatics Institute (EBI) > Wellcome Trust Genome Campus > Hinxton, Cambridge CB10 1SD UK > Phone +44 1223 49 2657 > Fax +44 (0)1223 494 468 > > ------------------------------------------------------------------------------ > Return on Information: > Google Enterprise Search pays you back > Get the facts. > http://p.sf.net/sfu/google-dev2dev > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- Entropy requires no maintenance. -- Markoff Chaney |
From: Egon W. <ego...@gm...> - 2009-12-16 07:15:40
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On Tue, Dec 15, 2009 at 2:46 PM, Rajarshi Guha <raj...@gm...> wrote: > IIRC it was dropped since one of the Chi descriptors did the same thing So, it was replaced? Is it using the same algorithm too? Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers |
From: Rajarshi G. <raj...@gm...> - 2009-12-16 13:50:17
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On Dec 16, 2009, at 2:15 AM, Egon Willighagen wrote: > On Tue, Dec 15, 2009 at 2:46 PM, Rajarshi Guha <raj...@gm... > > wrote: >> IIRC it was dropped since one of the Chi descriptors did the same >> thing > > So, it was replaced? Is it using the same algorithm too? I didn't really check the original algorithm - all it does is is basically count the number of carbons. I don't think there is an algorithm for that :) ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- All science is either physics or stamp collecting. -- Ernest Rutherford |
From: Egon W. <ego...@gm...> - 2009-12-16 14:04:08
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On Wed, Dec 16, 2009 at 2:43 PM, Rajarshi Guha <raj...@gm...> wrote: > I didn't really check the original algorithm - all it does is is > basically count the number of carbons. I don't think there is an > algorithm for that :) Ah, OK. The 'zero order' connectivity is just *no* connectivity? Did not realize that, and was too lazy to look up the full specs of the Chi descriptors... Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers |
From: Stefan K. <ste...@eb...> - 2009-12-16 16:19:13
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Hm, I just looked at the Chi* stuff and I can't really see which of them counts Carbons (which is what the CarbonConnectivityOrderZeroDescriptor did, as you said). Do you know which one actually replaces it? Sorry for bothering you Stefan On Tuesday 15 December 2009 13:46:03 Rajarshi Guha wrote: > IIRC it was dropped since one of the Chi descriptors did the same thing > > On Dec 15, 2009, at 6:08 AM, Stefan Kuhn wrote: > > There used to be a CarbonConnectivityOrderZeroDescriptor - does > > anybody know > > what this is now or if it has been removed or whatever? > > Stefan > > -- > > Stefan Kuhn B. Sc. M. A. > > Software Engineer in the Chemoinformatics and Metabolism Team > > European Bioinformatics Institute (EBI) > > Wellcome Trust Genome Campus > > Hinxton, Cambridge CB10 1SD UK > > Phone +44 1223 49 2657 > > Fax +44 (0)1223 494 468 > > > > ------------------------------------------------------------------------- > >----- Return on Information: > > Google Enterprise Search pays you back > > Get the facts. > > http://p.sf.net/sfu/google-dev2dev > > _______________________________________________ > > Cdk-devel mailing list > > Cdk...@li... > > https://lists.sourceforge.net/lists/listinfo/cdk-devel > > ---------------------------------------------------- > Rajarshi Guha | NIH Chemical Genomics Center > http://www.rguha.net | http://ncgc.nih.gov > ---------------------------------------------------- > Entropy requires no maintenance. > -- Markoff Chaney > > > > --------------------------------------------------------------------------- >--- Return on Information: > Google Enterprise Search pays you back > Get the facts. > http://p.sf.net/sfu/google-dev2dev > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel -- Stefan Kuhn B. Sc. M. A. Software Engineer in the Chemoinformatics and Metabolism Team European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2657 Fax +44 (0)1223 494 468 |
From: Rajarshi G. <raj...@gm...> - 2009-12-16 16:43:18
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On Wed, Dec 16, 2009 at 11:18 AM, Stefan Kuhn <ste...@eb...> wrote: > Hm, I just looked at the Chi* stuff and I can't really see which of them > counts Carbons (which is what the CarbonConnectivityOrderZeroDescriptor > did, > as you said). Do you know which one actually replaces it? > ChiPathDescriptor. Within that, see order0() (OK, on looking at that, I see that it considers all non-H atoms, not just carbon atoms) -- Rajarshi Guha NIH Chemical Genomics Center |