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.

OEGraphMol mol;
OESmilesToMol(mol, "C[N+](=C)(C)C1CCCCl1");
OEPrepareDepiction(mol);

unsigned int width  = 200;
unsigned int height = 200;
OE2DMolDisplayOptions opts(width, height, OEScale::AutoScale);

OE2DMolDisplay disp(mol, opts);
OEAnnotateValenceProblems(disp);

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

Example of molecule with incorrect valences

Note

The OEAnnotateValenceProblems function uses the MDL Valence Model.