Camelia, the Perl 6 bug

IRC log for #cdk, 2009-05-20

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All times shown according to UTC.

Time Nick Message
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07:20 hadhadhadhadhadh [cdk-1.2.x] The formal charge of the IAtomcontainer is transfered to IMolecularFormula  http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=2f308​4107769f6634fe8a930d6984bf61f85943a
07:20 hadhadhadhadhadh [cdk-1.2.x] Fixed bug 2787332 The old bond array in the gasteiger charge calculation was set...   http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=b72fa​580f9b13b2dab3bbf617955be4797af342e
07:20 hadhadhadhadhadh [cdk-1.2.x] Updated to fix bug 2788357 SMARTSQueryTool now catches TokenMgrError in the construct...   http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=902e5​e4c7682683c7dbdf1af8b52e5c34198cb77
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/rbvzhg
07:20 hadhadhadhadhadh [cdk-1.2.x] Added new taglet to process cdk.githash tag and link Javadocs to sources in Git repo  http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=348ea​9d0d40bd36265083d7b38c48f204abdb31b
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/paae7m
07:20 hadhadhadhadhadh [cdk-1.2.x] Updated cdk.svnrev tags to cdk.githash tags  http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=df665​3adbf64bcf5d8e5d6bb5501f7b9053fe8c8
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/qg78vx
07:20 hadhadhadhadhadh [cdk-1.2.x] Bug_2787332. Added test for the Triclosan molecule (InChI=1S/C12H7Cl3O2/c13-7-1-3...   http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=13d57​d07e1c08adf057b25c108407c76dcf8e3d6
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/od8cal
07:20 hadhadhadhadhadh [cdk-1.2.x] Removed obsolete renderer code: either use cdk-1.0.x or jchempaint-primary  http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=8a4ac​4c857018db0bb63689c712bac6059dcbfdd
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/pwdt7e
07:20 hadhadhadhadhadh [cdk-1.2.x] Added test for bug 2786624 in the parser test suite  http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=c07c7​e46c79c023e176685f8817e093bf87571f0
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/p5thrh
07:20 hadhadhadhadhadh [cdk-1.2.x] Merge branch 'cdk-1.2.x' of ssh://rajarshi@cdk.git.sourceforge.net/gitroot/cdk into...   http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=1ea63​7005badc35d1ff1dbbae8b8e10bd93d4ebb
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/pa34gu
07:20 egonw ok, bad
07:20 hadhadhadhadhadh [cdk-1.2.x] Added links to PMD pages  http://cdk.git.sourceforge.net/git/g​itweb.cgi?p=cdk;a=commitdiff;h=cbdff​a735c1b6ca7c127e5f93b42e26f70950c38
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/qu4r9o
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/pfd6q3
07:20 zarah hadhadhadhadhadh's link is also http://tinyurl.com/pehxu2
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07:40 hadhadhadhadhadh [CDK Twitter] OK, final test... is twittering now also relayed to the #cdk #irc channel? (Yes, you can now use the logs to read, and #twitter to post :)  http://twitter.com/egonwill​ighagen/statuses/1857138425
07:40 zarah hadhadhadhadhadh's link is also http://tinyurl.com/ozfr3y
07:40 egonw cool
07:40 egonw rednael ++
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08:42 CIA-42 cdk: goglepox * r14593 /cdk/branches/jchempaint-primary/src/​main/org/openscience/cdk/controller/ (AddBondDragModule.java PhantomBondGenerator.java): Added module to choose direction when adding bonds and a generator to show none commited changes
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08:56 oO moin moin
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09:19 biocs Hi Egon et al., I asked over at FriendFeed if I could use CDK to find common fragments among a library of ~1000 compounds.
09:19 biocs perhaps http://rguha.net/code/java/#frags Fragmenter2 might be a way to go?
09:28 egonw hi biocs!
09:28 biocs hello
09:28 rednael [CDK Twitter] went through #cdk user mailing list emails on hold... found two non-SPAM messages  http://twitter.com/egonwill​ighagen/statuses/1857636780
09:28 zarah ni hao biocs
09:28 zarah rednael's link is also http://tinyurl.com/ol92bl
09:29 egonw rednael++
09:29 egonw ummm...
09:29 egonw you need the pcore package
09:29 egonw there is also murcko fragments
09:29 egonw pcore is 3D oriented,  I think
09:29 egonw rajarshi will surely reply later on FF too...
09:30 egonw murcko fragments are purely 2D
09:30 egonw but the CDK has a 3D structure generator
09:32 * egonw is looking for docs
09:32 egonw right the CDK News paper:
09:32 egonw http://cheminfo.informatics.indiana.edu/~​rguha/class/2009/i573/week04/cdkpcore.pdf
09:32 zarah egonw's link is also http://tinyurl.com/r59s8b
09:33 egonw murcko in CDK News too:
09:33 egonw http://prdownloads.sourceforge.​net/cdk/cdknews3.2.pdf?download
09:33 zarah egonw's link is also http://tinyurl.com/p9kmcw
09:35 biocs I guess generating fragments is more applicable to what I want to do than looking for pharmacophores
09:38 egonw depends, I guess
09:39 egonw both can be interesting
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