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
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
use exceptions to signal failure. This is not optimal. Hence, for the
wrapped languages, the preferred method for computing XLogP is
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
of Quacpac TK is highly recommended prior to the XLogP calculation.