OEGetXLogPResultΒΆ

OEXLogPResult OEGetXLogPResult(const OEChem::OEMolBase &mol, float *atomxlogps=0)

Returns an 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 constant -0.127.

See also

LogP section