OK, I have now a working (i.e. not crashing & giving meaningful results) hybrid version of pgchem::tigress with OpenBabel and Indigo, where the OpenBabel functions in the search engine have been replaced by Indigo functionality.
Why?
- To see if it can be done :-)
- To learn more about programming with Indigo
- To see which is faster
- Indigo has better reaction support as it seems
Interestingly I could keep the external interface almost stable. As only a dozen or so functions outside the search engine are affected by the change, I think with some #IFDEFs I can make a common codebase that compiles either to 100% OpenBabel or the hybrid version.
Cool, I'll promise feedback if you put up the code ;-)
ReplyDeleteYours, Steffen
It looks very interesting! I'm a developer of Indigo, and it would be great if you can give some suggestions what should be improved in perfromance, functionallity or anything else. Looking forward to reading your performance comparation post.
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