float OEGetXLogP(OEMolBase mol, OEFloatArray atomxlogps) float OEGetXLogP(OEMolBase mol)
Returns the XLogP for a given molecule as described in the LogP section. The returned value will be equal to the sum on the individual atom contributions plus the linear regression constant -0.127.
The C++ version of this function uses a pointer-to-argument to indicate the success or failure of the computation. This idiom doesn’t map directly to the wrapped languages, so the wrapped versions of OEGetXLogP use exceptions to signal failure. This is not optimal. Hence, for the wrapped languages, the preferred method for computing XLogP is OEGetXLogPResult. It does not use exceptions and is much cleaner to use in the wrapped languages.
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.