Tuesday, 27 March 2012

Cheer up your LaTeX with SMILES support

No-one likes an unhappy document preparation system, so let's add support for SMILES to LaTeX. LaTeX has already seen a lot of love from chemists - check out the list of chemistry packages at CTAN. Perhaps even more surprising is the fact that a couple of these packages are being actively maintained and updated (e.g. chemmacros and chemfig).

So, let's get down to business. This is a simple hack that will insert a 2D diagram of a molecule if you use the \smiles command. Here's the necessary code (at the top of the .tex file) and an example of use in the main body. The resulting PDF is here.

So how does this work? Well, it simply calls obabel at the command-line to create a .PNG file, and then adds an \includegraphics command (the idea is taken from texments). The only catch is that command-line calling of executables is only allowed if you run pdflatex with the -shell-escape option ("pdflatex -shell-escape myfile.tex"). (For the record, I did this all on Windows, with pdflatex provided by Cygwin.)

While this is, um, neat, to be honest you'd probably be better off creating the PNGs in advance if you have a lot of SMILES strings. A much cooler way to embed chemistry in LaTeX would be to write a QSAR paper using Sweave/R/CDK via Rajarshi's CDK/R packages. This is the idea of literate programming, where the document functions as a complete description of the analysis because it is the analysis; it is the ultimate in reproducible research. Has this been done? Any takers?

2 comments:

billy said...

You can also embed the material as a vector graphic, of course. Inkscape doesn't seem to support pipes, and rsvg-convert gives ugly output, but I'm sure there's other options.

\immediate\write18{obabel -:'#1' -osvg -p | rsvg-convert -f pdf -o smilesimg\arabic{smilescounter}.pdf}

\immediate\write18{obabel -:'#1' -O smilesimg\arabic{smilescounter}.svg -p ; inkscape -f smilesimg\arabic{smilescounter}.svg -A smilesimg\arabic{smilescounter}.pdf}

Also, if you don't want to call these applications when the graphic files aren't out of date, then use the code snippet found at the top of the 3rd page from this article:
http://mirrors.ctan.org/info/svg-inkscape/InkscapePDFLaTeX.pdf

(I couldn't use a "pre" tag to make the code pretty. Sorry. :\

baoilleach said...

Great comment, Billy. See my follow-up post.