DrugMet:Planning
From DrugMet
Main idea
- Prepopulate wiki with InChis, both from literature, and possibly by auto-generating in Bioclipse.
- RDF Import to Bioclipse, for pKa calculation with CDK
- Update wiki RDF with pKa values (+ possibly other stuff such as 2D structure, prediction scoring etc ...)
Suggested next steps
- Use data from supplementary info of the paper cited in http://chem-bla-ics.blogspot.com/2008/10/pka-prediction-or-how-to-convert-jcim.html
- Check if it has InChis, otherwise create such using OpenBabel
