OEHighlightMonomers

Attention

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

bool OEHighlightMonomers(OEDepict::OEImageBase& image,
                         const OEChem::OEMolBase& mol)
bool OEHighlightMonomers(OEDepict::OEImageBase& image,
                         const OEChem::OEMolBase& mol,
                         const OEHighlightMonomerDisplayOptions& opts)

The OEHighlightMonomers function is designed to depict a molecule initialized from a HELM string and highlight its monomer components.

image: The image on which the molecule is drawn.
mol: The molecule being depicted.
opts: The OEHighlightMonomerDisplayOptions 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);
OEPrepareDepiction(mol);

OEImage image(800, 400);
OEHighlightMonomerDisplayOptions opts;
opts.SetAtomStereoStyle(OEAtomStereoStyle::Display::All);

OEHighlightMonomers(image, mol, opts);
OEDrawCurvedBorder(image, OELightGreyPen, 10);
OEWriteImage("HighlightMonomers.svg", image);

../../_images/HighlightMonomers.svg — **Example of using OEHighlightMonomers function**

bool OEHighlightMonomers(OEDepict::OE2DMolDisplay& disp,
                         const OEHighlightMonomerDisplayOptions& opts)

This overload of the OEHighlightMonomers function renders the molecule with the monomer highlighting to the display object.

disp: The display object for the molecule being depicted.
opts: The OEHighlightMonomerDisplayOptions object that stores properties that determine the styles of the molecule depiction.