Camelia, the Perl 6 bug

IRC log for #cdk, 2012-03-29

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All times shown according to UTC.

Time Nick Message
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08:41 konditorn egonw: ping
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10:06 egonw konditorn: ping
10:06 egonw konditorn: pong
10:06 egonw konditorn: taking a course today... on a lunch break right now
10:07 konditorn oki, I'm of to lunch soon. but did you get my mail yesterday?
10:08 egonw yes, will try to reply asap...
10:08 egonw got some deadlines tomorrow :/
10:08 konditorn oki
10:14 konditorn I've one more question/thought but if you're busy today it's better if I mail you.=)
10:16 konditorn btw, I don't know how to continue so, until you answered my mail I can't do so mach...
10:17 egonw I have now time...
10:17 egonw eating sandwiches..
10:20 konditorn mm, it's the method "addImplicitHydrogens(…)" in the class "CDKHydrogenAdder" .
10:22 konditorn It seems like it don't care if the order of the bonds, so if you have a C-atom in a ring and it has one double and one single bond it adds two hydrogens instead of one to the C-atom.
10:23 konditorn see row 140-142 in that class.
10:32 konditorn I've to go and eat now. but this problem has an easy sulotion. cu
10:38 egonw konditorn: for when you are back... the adding of implicit hydrogens uses the atom types of the atoms... the atom typer uses hybridization information to determine the type...
10:38 egonw the type specifies exactly how many neighbors there are...
10:38 egonw so, the bond orders are no longer relevant...
10:39 egonw it just needs to see how many neighbors there currently are, and add hydrogens to match the number of expected neighbors for that atom type
10:39 egonw got to leave for my course again
10:39 egonw ttl
11:43 konditorn egonw: oki, I see.=)
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