OEDrawMonomerGraph

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

bool OEDrawMonomerGraph(OEDepict::OEImageBase& image,
                        const OEChem::OEMolBase& mol)
bool OEDrawMonomerGraph(OEDepict::OEImageBase& image,
                        const OEChem::OEMolBase& mol,
                        const OEMonomerGraphDisplayOptions& opts)

The OEDrawMonomerGraph function is designed to depict the monomer graph of a molecule initialized from a HELM string.

image: The image on which the molecule is drawn.
mol: The molecule being depicted.
opts: The OEMonomerGraphDisplayOptions object that stores properties that determine the styles of the molecule depiction.

Example:

OEMonomerSet monomers;
OELoadOpenEyeMonomerSet(monomers);

OEGraphMol mol;
const std::string helm = "PEPTIDE1{[N1[C@@H](CCC1=O)C([R2])=O].P.S.K.D.A.F.I.G.L.M.[am]}$$$$";

OEHelmToMol(mol, helm, monomers);

OEImage image(800, 400);
OEMonomerGraphDisplayOptions opts;
opts.SetInteractiveEffect(OEInteractiveEffect::Hover);

OEDrawMonomerGraph(image, mol, opts);
OEDrawCurvedBorder(image, OELightGreyPen, 10);
OEWriteImage("DrawMonomerGraph.svg", image);

hover cursor over graph

Example of using the OEDrawMonomerGraph function