OEGetXLogPResultΒΆ

OEGetXLogPResult(OEMolBase mol, OEFloatArray atomxlogps=None) -> OEXLogPResult

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.

The atomxlogps parameter can be used to retrieve the contribution of each atom to the total XLogP as shown in Listing 2. See example in Figure: Example of depicting the atom contributions of the XLogP.

This function exists to make the calling by wrapped languages more convenient. This function should be preferred over the original OEGetXLogP function for wrapped languages.

Listing 2: Example of retrieving individual atom contributions to XLogP

atomXLogP = OEFloatArray(mol.GetMaxAtomIdx())
result = OEGetXLogPResult(mol, atomXLogP)

if (result.IsValid()):
    print("XLogP =", result.GetValue())
    for atom in mol.GetAtoms():
        idx = atom.GetIdx()
        print(idx, atomXLogP[idx])
else:
    print("XLogP failed for molecule")
../../_images/OEGetXLogP.png

Example of depicting the atom contributions of the XLogP

See also

The Python script that visualizes the atom contributions of the total XLogP can be downloaded from the OpenEye Python Cookbook

See also

LogP section