Camelia, the Perl 6 bug

IRC log for #cdk, 2010-05-23

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All times shown according to UTC.

Time Nick Message
05:05 egonw joined #cdk
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07:39 s9asad HI Egon have you pushed inchi patch to the master?
07:40 s9asad http://github.com/cdk/cdk
07:40 egonw which inchi patch?
07:44 s9asad you just sent a mail around
07:45 s9asad that you have added BSD support
07:46 s9asad aha sorry just realised you created a new branch for that http://github.com/egonw/cdk/compare/151-jniinchi
07:46 zarah s9asad's link is also http://tinyurl.com/2v7ehje
07:47 egonw ah, that one...
07:47 egonw it's up for review now
07:47 egonw review + discussion
07:47 egonw whatever makes the code better
07:47 s9asad ic
07:48 s9asad also is there a newer version of InChI available ?
07:48 s9asad with MAC os supported?
07:49 egonw the old one already had OS/X support
07:49 egonw the new one adds support for 64bit OS/X
07:49 s9asad is that already in?
07:49 egonw in what?
07:49 s9asad or is this the one you are working on??
07:49 egonw 32bit OS/X is in CDK 1.2
07:50 s9asad Hmm but 64 bit is not in the current master?
07:50 egonw no
07:50 egonw the new patch has it
07:50 s9asad awesome!
07:51 egonw mind you
07:51 egonw you'll only have standard InChI
07:51 egonw not the InChI=1/ version
07:51 s9asad oh
07:52 s9asad what is a reason for not have it for 1.X
07:52 egonw 1.x ?
07:52 egonw cdk version?
07:52 s9asad any technical challenge?
07:52 s9asad no I mean InChI=1/ version
07:52 egonw dunno
07:52 egonw as far as I understood...
07:53 egonw the latest InChI release no longer supported InChI=1/
07:53 egonw and only InChI=1S/
07:53 egonw I guess we are no longer supposed to use InChI=1/ ?
07:54 s9asad yeah ....I have an old DB with some data..maybe once the new patch is in I have update all
07:54 s9asad for the sake of consistency
07:54 s9asad also I hard hard tome between Linux and MAC OS with inchi
07:55 s9asad now I guess this will bring is fresh breath
07:55 s9asad also I had hard time between Linux and MAC OS with inchi
07:55 s9asad *
07:56 egonw how so?
07:56 s9asad Sometimes inchi use to work on linux (almost 100%) but I had problem with MAC
07:56 s9asad but now I guess it will work on both
07:57 s9asad smoothly
07:57 s9asad via CDK
07:57 egonw yeah, hopefully
11:14 CIA-2 cdk: Rajarshi Guha master * r2399a18 / src/main/org/openscience/cdk​/smiles/SmilesGenerator.java : (log message trimmed)
11:14 CIA-2 cdk: The createSMILES() methods now take IAtomContainer rather than IMolecule.
11:14 CIA-2 cdk: Originally, IMolecule was the type since it was assumed that SMILES would only
11:14 CIA-2 cdk: be generated for connected components - but the code already handles
11:14 CIA-2 cdk: disconnected components. Since IAtomContainers are meant to support that, this
11:14 CIA-2 cdk: change makes sense. Also a result is that we don't have to convert a
11:14 CIA-2 cdk: IAtomContainer to IMolecule to generate SMILES
11:32 CIA-2 cdk: Rajarshi Guha cdk-1.2.x * rd6b6c65 / src/main/org/openscience/cdk/qsar/des​criptors/molecular/ChiIndexUtils.java :
11:32 CIA-2 cdk: Added copyright and license header
11:32 CIA-2 cdk: Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net> - http://bit.ly/b7vP0M
11:45 sneumann joined #cdk
11:49 egonw week three, with struggling to get a major #cdk refactoring finished... :(
13:55 CIA-2 cdk: Egon Willighagen master * r235b04f / (21 files in 4 dirs):
13:55 CIA-2 cdk: Removed unstable forcefield code
13:55 CIA-2 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/drbs5d
14:09 CIA-2 cdk: Egon Willighagen cdk-1.2.x * r406930b / (pmd/custom.xml pmd/cdkinterfaces.xml):
14:09 CIA-2 cdk: Introducing PMD test for CDK specific issues:
14:09 CIA-2 cdk: * "Molecule mol = ..." -> "IMolecule mol = ..."
14:09 CIA-2 cdk: * "ac instanceof Molecule" -> "ac instanceof IMolecule"
14:09 CIA-2 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/b16RRS
14:48 CIA-2 cdk: Rajarshi Guha master * rd6b6c65 / src/main/org/openscience/cdk/qsar/des​criptors/molecular/ChiIndexUtils.java :
14:48 CIA-2 cdk: Added copyright and license header
14:48 CIA-2 cdk: Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net> - http://bit.ly/b7vP0M
14:48 CIA-2 cdk: Egon Willighagen master * r406930b / (pmd/custom.xml pmd/cdkinterfaces.xml):
14:48 CIA-2 cdk: Introducing PMD test for CDK specific issues:
14:48 CIA-2 cdk: * "Molecule mol = ..." -> "IMolecule mol = ..."
14:48 CIA-2 cdk: * "ac instanceof Molecule" -> "ac instanceof IMolecule"
14:48 CIA-2 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/b16RRS
14:48 CIA-2 cdk: Egon Willighagen master * rb8110ae / (3 files in 2 dirs): Merge branch 'cdk-1.2.x' - http://bit.ly/ar1Epy
15:23 CIA-2 cdk: Egon Willighagen cdk-1.2.x * re8b13b2 / (pmd/custom-data.xml pmd/custom-qm.xml pmd/custom-test.xml):
15:23 CIA-2 cdk: Use the new tests in more situations
15:23 CIA-2 cdk: Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com> - http://bit.ly/bnmDZl
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