Camelia, the Perl 6 bug

IRC log for #cdk, 2010-08-12

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All times shown according to UTC.

Time Nick Message
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07:07 sneumann Hi, is there any best practices to render SMILES or InChIs in LaTeX ?
07:07 sneumann I am aware of mchem package, but it does only formulae and reactions and stuff
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08:18 * sneumann is just preparing supplemental material for a paper, using the Latex+R format Rnw and rcdk. very nice!
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08:48 egonw_ sneumann: not that I am aware of
08:50 sneumann thx
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12:25 s_wolf Hi, is it possible to calculate the pka values using cdk....an example is here: http://bit.ly/aZbqif
12:26 s_wolf this was done using http://www.chemicalize.org
12:52 egonw nina of ambit has code to do so... I still need to sit down with her (or anyone) to port this into the CDK
12:52 egonw mom, let me look up the code
12:52 egonw http://blueobelisk.shapado.com/questions/is-th​ere-an-open-source-pka-or-logd-tool-available
12:52 zarah egonw's link is also http://tinyurl.com/3ag5cdv
13:02 s_wolf thx i will look at this
13:49 slyrus sneumann: what's hard about rendering SMILES or InChIs in LaTeX? They're just strings, right?
13:59 sneumann Problem solved:
13:59 sneumann The tough thing is that the SMILES has a length of say >200 chars,
13:59 sneumann so it goes way off the right margin
14:00 sneumann because tex doe not know how to hyphenate it
14:00 sneumann (Plus hyphenation will kill the SMILS if you cut&paste it)
14:00 sneumann Solution:
14:00 sneumann \url{yoursmileshere}
14:00 sneumann :-)
14:01 sneumann Taken from http://stackoverflow.com/questions/958293​/how-to-wrap-uninterrupted-text-in-latex
14:01 zarah sneumann's link is also http://tinyurl.com/399jhq7
14:01 sneumann hi slyrus, above is the answer.
14:02 slyrus oh, I see...
14:09 egonw sneumann: interesting workaround :)
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