Camelia, the Perl 6 bug

IRC log for #cdk, 2011-09-17

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Time Nick Message
02:01 _ilbot joined #cdk
02:01 Topic for #cdk is now The Chemistry Development Kit (http://cdk.sf.net) | JUnit CDK 1.2.7: 15690, 76 fails + 15 errors (0.58%) | Logs at http://moritz.faui2k3.org/​irclog/out.pl?channel=cdk | CDK News Feed: http://friendfeed.com/rooms​/chemistry-development-kit
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11:28 egonw sneumann: I'm so amazed how much of this old Bioclipse code still works...
11:28 egonw Speclipse compiles
11:28 egonw SENECA compiles
11:29 egonw even with MEDEA I am really close now
11:29 egonw all with very little effort
11:29 egonw people were really doing great work :)
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11:58 sneumann cool!
11:58 sneumann cool! egonw
11:58 egonw there are a few MB managers that can directly be used now...
11:59 egonw but I haven't run anything yet :)
11:59 egonw but just that it compiles after two years...
11:59 egonw the Bioclipse community has been doing stuff the right way, it seems
11:59 sneumann I was trying to come up with a "simple" SMILES for the backbone of flavonoids this week,
11:59 egonw ah, right
11:59 egonw yeah, I saw that
12:00 egonw did you find something yet?
12:00 sneumann and it was quite a bit of effort to get a smiles which I could use in rcdk
12:00 sneumann to count the number of MetFrag results
12:00 sneumann which "at least" have the right backbone,
12:00 sneumann ignoring that the positions of some OH were wrong.
12:01 sneumann I have no clue why it was so difficult, I tried PubChem editor, and just deleted the extra stuff,
12:01 egonw sounds reasonable
12:01 sneumann but the resulting smiles did not find anything in rcdk/SMSD
12:01 egonw JChemPaint did not work?
12:01 egonw oh...
12:01 sneumann then I tried an older BC2, but the SMILES in the properties didn't refresh
12:01 sneumann when deleting the extra groups
12:01 sneumann didnt try JCP
12:02 sneumann I fiddled a lot with removing explicit double bonds etc
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