Camelia, the Perl 6 bug

IRC log for #cdk, 2010-08-15

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All times shown according to UTC.

Time Nick Message
02:24 CIA-50 cdk: Egon Willighagen cdk-1.2.x * rbe56aac / src/main/org/openscience/cdk​/inchi/InChIToStructure.java :
02:24 CIA-50 cdk: Updated the JavaDoc for an API changed a while ago: the getInChIToStructure() method now takes an IChemObjectBuilder as second argument (fixes #3035890)
02:24 CIA-50 cdk: Signed-off-by: maclean <gilleain.torrance@gmail.com>
02:24 CIA-50 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/bxJIMX
02:28 CIA-50 cdk: Egon Willighagen master * rd1da527 / src/test/org/openscience/cdk/aromaticity​/CDKHueckelAromaticityDetectorTest.java :
02:28 CIA-50 cdk: Assert the compound is aromatic (fixes false negative)
02:28 CIA-50 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/djIFys
02:28 CIA-50 cdk: Egon Willighagen master * rc66039d / src/main/org/openscience/cdk/aromatici​ty/CDKHueckelAromaticityDetector.java :
02:28 CIA-50 cdk: Deal with a special situation: pyridine N-oxide in the non-charge-separated
02:28 CIA-50 cdk: representation, with a N.sp2.3 nitrogen, with two double bonds. Previously, any
02:28 CIA-50 cdk: ring-outward double bond would disqualify the ring as aromatic. This compound is
02:28 CIA-50 cdk: now an exception.
02:28 CIA-50 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/9T9vmr
02:31 CIA-50 cdk: Egon Willighagen cdk-1.2.x * r394f9ed / src/main/org/openscience/cdk/qsar/desc​riptors/molecular/ALOGPDescriptor.java :
02:31 CIA-50 cdk: JavaDoc fixes: correct @cdk.cite use, and small typo
02:31 CIA-50 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/ctKuDi
02:34 CIA-50 cdk: Egon Willighagen master * r32cdc48 / (2 files in 2 dirs):
02:34 CIA-50 cdk: Throw a CDKException when a QUADRUPLE bond order is in the input, which is not supported by the MDL/Symyx molfile format (fixes #3029352)
02:34 CIA-50 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/9uIiSj
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18:10 maclean egonw : SP2Filter works for benzoquinone.
18:10 egonw promosing
18:10 egonw promising
18:12 maclean the downside is that it currently needs the C=O bonds defined. Then it tries all combinations, only one of which has all SP2 atoms.
18:12 maclean Anyway... back to other stuff, I think :)
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