Wednesday, August 04, 2010

Is there an Open Specification for structure normalization?

Over at the Blue Obelisk eXchange, I just posted this question:
    Normalization is an important step in many cheminformatics workflows. Picking the right representation for a nitro-group, for example.
    Are there best practices here? Should we initiate an Open Specification for normalization steps that should be performed? This would greatly increase the reproducibility in cheminformatics…
Please post your ideas, comments, etc.