OEAnnotateValenceProblemsΒΆ

bool OEAnnotateValenceProblems(OE2DMolDisplay &disp)

Annotates potential valence problems on the molecule.

disp
The OE2DMolDisplay object being annotated.

The following code snippet show how to use the OEAnnotateValenceProblems function. See the generated image in Figure: Example of molecule with incorrect valences.

mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "C[N+](=C)(C)C1CCCCl1")
oedepict.OEPrepareDepiction(mol)

width, height = 200, 200
opts = oedepict.OE2DMolDisplayOptions(width, height, oedepict.OEScale_AutoScale)
disp = oedepict.OE2DMolDisplay(mol, opts)
oedepict.OEAnnotateValenceProblems(disp)

oedepict.OERenderMolecule("OEAnnotateValenceProblems.png", disp)
../../_images/OEAnnotateValenceProblems.png

Example of molecule with incorrect valences

Note

The OEAnnotateValenceProblems function uses the MDL Valence Model.