From: Stefan K. <ste...@eb...> - 2010-01-21 16:31:17
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May I draw your attention to my patch 2936440? It is about how GeometryTools.has2DCoordinatesNew should handle a file with a single atom with 0 0 0 coordinates. Is this a valid 2d coordinate? I would say yes, so "all atoms have 2d coordinates" for me would be the valid answer. But this might be debateable, so please comment if you feel different. 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: Egon W. <ego...@gm...> - 2010-01-21 17:08:33
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On Thu, Jan 21, 2010 at 5:31 PM, Stefan Kuhn <ste...@eb...> wrote: > May I draw your attention to my patch 2936440? It is about how > GeometryTools.has2DCoordinatesNew should handle a file with a single atom > with 0 0 0 coordinates. Is this a valid 2d coordinate? I would say yes, > so "all atoms have 2d coordinates" for me would be the valid answer. But this > might be debateable, so please comment if you feel different. Ah, interesting corner case. I would agree. Such a file would have 2D and 3D coordinates. 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...> - 2010-01-22 05:30:16
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I agree - it would have 2d and 3d coordinates On Thu, Jan 21, 2010 at 12:07 PM, Egon Willighagen <ego...@gm...> wrote: > On Thu, Jan 21, 2010 at 5:31 PM, Stefan Kuhn <ste...@eb...> wrote: >> May I draw your attention to my patch 2936440? It is about how >> GeometryTools.has2DCoordinatesNew should handle a file with a single atom >> with 0 0 0 coordinates. Is this a valid 2d coordinate? I would say yes, >> so "all atoms have 2d coordinates" for me would be the valid answer. But this >> might be debateable, so please comment if you feel different. > > Ah, interesting corner case. I would agree. Such a file would have 2D > and 3D coordinates. > > 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 > > ------------------------------------------------------------------------------ > Throughout its 18-year history, RSA Conference consistently attracts the > world's best and brightest in the field, creating opportunities for Conference > attendees to learn about information security's most important issues through > interactions with peers, luminaries and emerging and established companies. > http://p.sf.net/sfu/rsaconf-dev2dev > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel > -- Rajarshi Guha NIH Chemical Genomics Center |