Would anyone be interested in a set of
tools for the prediction of physiochemical properties?
I've recently been using OELib to derive molecular
properties such as Molar Refractivity, LogP and Polar Surface Area.
Each one being derived from SMARTS encoded atom types and thier
associated atomic property contributions [1,2].
With the use of JOELib, it should be easy to
incorperate this facilty into the CDK. Does
anyone think this to be a worthwhile task for me to undertake OR
is anyone already working on something similar?
 Wildman S.A. & Crippen G.M. (1999).
Prediction of Physiochemical Parameters by Atomic Contributions. J. Chem.
Inf. Comput. Sci., 39, 868-873.
 Ertl P., Rohde B. & Selzer P. (2000). Fast
Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based
Contributions and Its Application to the Prediction of Drug Transport
Properties. J. Med. Chem.,
Stephen P. Jelfs BSc(hons)
Postgraduate Research Student CISRG
University of Sheffield, S10 2TN