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cdk-patches
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From: Rajarshi G. <rg...@in...> - 2009-05-05 14:33:47
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Attached is a patch for the SMARTS parser bug 2786624, in which the Sc in Sc1ccccc1 is mistaken for scandium. Shiuld be applied ot cdk-1.2.x and master |
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From: Egon W. <ego...@gm...> - 2009-05-05 14:43:44
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On Tue, May 5, 2009 at 4:33 PM, Rajarshi Guha <rg...@in...> wrote: > Attached is a patch for the SMARTS parser bug 2786624, in which the Sc in > Sc1ccccc1 is mistaken for scandium. The first string has 2 and 1 as ring closure, but no match. The test has not explicit testing that the SMARTS that is being parsed has 7 atoms... and that it has S instead of Sc... Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ |
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From: Rajarshi G. <rg...@in...> - 2009-05-05 14:53:10
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On May 5, 2009, at 10:43 AM, Egon Willighagen wrote: > On Tue, May 5, 2009 at 4:33 PM, Rajarshi Guha <rg...@in...> > wrote: >> Attached is a patch for the SMARTS parser bug 2786624, in which the >> Sc in >> Sc1ccccc1 is mistaken for scandium. > > The first string has 2 and 1 as ring closure, but no match. > > The test has not explicit testing that the SMARTS that is being parsed > has 7 atoms... and that it has S instead of Sc... Ah, of course. New patch puts the test in the proper JUnit sources (ParserTest) and makes the appropriate checks ------------------------------------------------------------------- Rajarshi Guha <rg...@in...> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. |
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