Camelia, the Perl 6 bug

IRC log for #cdk, 2007-09-05

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All times shown according to UTC.

Time Nick Message
06:55 LaserJock joined #cdk
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07:18 egonw joined #cdk
07:30 thomas_ku joined #cdk
07:31 thomas_ku moin
07:32 egonw hi thomas_ku
07:32 egonw cheers with the release!
07:33 egonw will install it on friday
07:33 * egonw is going shopping
07:33 egonw cu later
07:33 egonw rojasm: you got email
07:33 egonw rojasm: in your .es email address
07:33 egonw rojasm: say your questions on IRC
07:40 carsten joined #cdk
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09:05 rojasm hi egonw
09:05 rojasm yes I have
09:06 rojasm I am looking for validation the molecular formula which is created
09:07 rojasm because I think make not sence to give a result like C2H12
09:07 rojasm for example
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10:34 CIA-31 cdk: archvile18 * r8880 /trunk/cdk/src/org/openscience/cdk/test/ (3 files in 2 dirs):
10:34 CIA-31 cdk: Converted StructureDiagramGeneratorTest.java to JUnit 4 and updated
10:34 CIA-31 cdk: MextraTests.java and MosjvmtsTests.java to use JUnit3 to JUnit4 adapter classes.
10:34 CIA-31 cdk: Added SDG test cases for bugs #1677912 "SDG JUnit test hangs" and bug #1784850
10:34 CIA-31 cdk: "SDG hangs in infinite loop". All SDG tests now have a timeout of 5 seconds.
10:44 CIA-31 cdk: archvile18 * r8881 /trunk/cdk/src/org/openscience/cdk/ (3 files in 2 dirs):
10:44 CIA-31 cdk: The cause for hard to reproduce StructureDiagramGenerator bugs was the
10:44 CIA-31 cdk: undeterministic order of the rings returned by SSSRFinder.findSSSR(). The rings
10:44 CIA-31 cdk: are now sorted by a new method AtomContainerSetManipulator.sort() which uses the
10:44 CIA-31 cdk: new class AtomContainerComparator.
10:44 CIA-31 cdk: Also the safetyCounters in the SDG were made effective. This should prevent all hangs of the SDG in future.
11:03 chupvl joined #cdk
11:10 chupvl hellow! i'm a phd student and want to use cdk (rcdk correctly) for QSAR modelling - I met problems - Can you help me?
11:54 CIA-31 cdk: archvile18 * r8882 /trunk/cdk/src/org/openscience/cdk/test/ (3 files in 2 dirs):
11:54 CIA-31 cdk: Added test for new method AtomContainerSetManipulator.sort() and new test class for new class AtomContainerComparator.
11:54 CIA-31 cdk: Also added new test class AtomContainerComparatorTest to MstandardTests.
12:25 CIA-31 cdk: archvile18 * r8883 /trunk/cdk/src/org/openscience/cdk/ (2 files in 2 dirs): Added SVN keywords to the copyright comment.
12:57 jbrefort joined #cdk
14:29 carsten joined #cdk
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16:02 CIA-31 cdk: archvile18 * r8884 /trunk/cdk/src/data/templates/diamantane.cml: The molecule ID of diamantane.cml incorrectly was "cubane"
16:52 CIA-31 cdk: archvile18 * r8885 /trunk/cdk/src/ (3 files in 3 dirs):
16:52 CIA-31 cdk: * Changed all methods in TemplateHandler to accept IAtomContainers instead of IMolecules.
16:52 CIA-31 cdk: * Using UniversalIsomorphismTester.getSubgraphAtomsMaps() now in TemplateHandler.mapTemplates() to map all substructures available, not just the first one.
16:52 CIA-31 cdk: * Added method TemplateHandler.getMappedSubstructures() to get an IAtomContainerSet of all mapped substructures but without assigning coordinates.
16:52 CIA-31 cdk: * Did some tidy-up work.
16:53 CIA-31 cdk: * Added a test for the new method.
17:18 CIA-31 cdk: archvile18 * r8886 /trunk/cdk/src/ (3 files in 3 dirs): (log message trimmed)
17:18 CIA-31 cdk: Quite extensive changes to the SDG:
17:18 CIA-31 cdk: * Changed the way templates are handled. Now, at the beginning, substructures
17:18 CIA-31 cdk: matching templates are collected but no coordinates are assigned. Then when
17:18 CIA-31 cdk: layoutRingSet() is called it is checked whether the ring set to layout is part
17:18 CIA-31 cdk: of a mapped substructure. Before the changes this wasn't possible since
17:18 CIA-31 cdk: RingPartitioner.partitionRings(sssr) separates all rings and the template
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17:45 CIA-31 cdk: shk3 * r8887 /branches/cdk-1.0.x/src/org/openscience/c​dk/graph/invariant/CanonicalLabeler.java: better comment for canonlabeler
17:47 CIA-31 cdk: shk3 * r8888 /trunk/cdk/src/org/openscience/cdk/gr​aph/invariant/CanonicalLabeler.java: better comment for canonlabeler
18:53 dleidert joined #cdk
19:11 CIA-31 jmol: nicove * r8206 /trunk/Jmol-FAH/projects/ (5 files): Folding@Home
19:52 rojasm left #cdk

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