logP

The public glogp function computes the octanol/water (logp) partition coefficient for an input molecule. It uses a table of coefficients and atomic smarts pattens. The function consists solely of the following SQL statement:

Select sum(coefficient*ob.count_matches($1,smarts)) from oc.glogp;

1. The ob.count_matches function uses the smarts column of the glogp table to return how many of each type of atom occurs in the structure.
2. The (built-in)sum aggregate function sums up the values stored in the coefficient column of the tpsa table.

This method is similar to other atom-based logP calculation methods. It would be straightforward to construct a different glogp table, for example alogp based that used a different set of smarts to define the atom types and the appropriate corresponding coefficients.