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.

Hint

XLogP should be calculated on the neutral form of the molecule. Therefore, calling the OERemoveFormalCharge function of Quacpac TK is highly recommended prior to the XLogP calculation.

See also

OEXLogPResult class LogP section

Code Example