Hello All,

A quick question:

Given: A publication, describing specific method of property prediction (not
a generic machine learning algorithm). An implementation of this
publication.

Example: pKa [1]. This is a decision tree with SMARTS in the nodes. There is
a training set, which could be used in validation.

- Should it be exposed by OpenTox services as ot:Algorithm or ot:Model ?
- What is the right way to use / extend Blue Obelisk descriptors dictionary
to describe this implementation?
- Would you classify this method as a descriptor calculation or as a
predictive model?


Best regards,
Nina

[1] Adam C. Lee, Jing-yu Yu and Gordon M. Crippen. pKa Prediction of
Monoprotic Small Molecules the SMARTS Way,
http://pubs.acs.org/doi/abs/10.1021/ci8001815