OEXLogPResult OEGetXLogPResult(const OEChem::OEMolBase &mol, float *atomxlogps=0)
OEXLogPResult object. The object contains
the XLogP for the given molecule as described in the LogP
section and a boolean flag indicating whether or not the computation is
valid. The main reason the computation may fail is if one or more atoms
are not parameterized. The returned value will be equal to the sum on the
individual atom contributions plus the linear regression
XLogP should be calculated on the neutral form of the molecule.
Therefore, calling the
of Quacpac TK is highly recommended prior to the XLogP calculation.