Replying to myself, I think I found a way to render SMILES: 1. SMILES into OpenBabel (http://openbabel.sourceforge.net/), output CML (chemical markup language) 2. CML into BKchem (http://zirael.org/bkchem/), output SVG 3. SVG to PNG (somehow...)
Magnus
Magnus Manske wrote:
I just found another GPL tool, which can convert SMILES (among other things) into other formats: http://openbabel.sourceforge.net/ Is any of the *output* formats of that software convertable into PNG through other GPL software?
Magnus
Magnus Manske wrote:
Replying to myself, I think I found a way to render SMILES:
- SMILES into OpenBabel (http://openbabel.sourceforge.net/), output
CML (chemical markup language) 2. CML into BKchem (http://zirael.org/bkchem/), output SVG 3. SVG to PNG (somehow...)
Magnus
Apache Batik will render SVG to PNG: it's a lot of infrastructure for doing just one part of this job, though.
But see my previous note re XDrawChem, which seems much more full-featured. I've dropped a note to Brian Herger, the author of XDrawChem, asking him whether XDrawChem will do what we want, or where we should be looking if it won't.
Anyway, we now know the code is out there, and there are multiple open source / free software choices available.
-- Neil
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