OERenderUnpairedInteractionMap¶

bool OERenderUnpairedInteractionMap(OEDepict::OEImageBase &image,
                                    const OE2DActiveSiteDisplay &adisp)

Renders the protein-ligand map with clash and unpaired interactions.

image: The image in which the active site is drawn.
adisp: The OE2DActiveSiteDisplay object that holds the data necessary to depict the interactions of an active site.

The OERenderUnpairedInteractionMap function currently visualizes the following interactions:

Atom clash interaction (see OEClashInteractionHint class)
Unpaired and clash types of the hydrogen bonding interaction (see OEHBondInteractionHint class OEHBondInteractionHintType namespace)
Unpaired types of the salt-bridge interaction (see OESaltBridgeInteractionHint class and OESaltBridgeInteractionHintType namespace)

The following code snippet shows how to use the OERenderUnpairedInteractionMap function. The image created is shown in Figure: Example of using the OERenderUnpairedInteraction function.

asite = oechem.OEInteractionHintContainer(protein, ligand)
oechem.OEPerceiveInteractionHints(asite)
oegrapheme.OEPrepareActiveSiteDepiction(asite)

image = oedepict.OEImage(800.0, 600.0)

opts = oegrapheme.OE2DActiveSiteDisplayOptions(image.GetWidth(), image.GetHeight())
opts.SetRenderInteractiveLegend(True)
adisp = oegrapheme.OE2DActiveSiteDisplay(asite, opts)

oegrapheme.OERenderUnpairedInteractionMap(image, adisp)
oedepict.OEWriteImage("RenderUnpairedMap.svg", image)

Example of using the OERenderUnpairedInteraction function

Note

Please note that unpaired interactions have no direction in 3D, therefore the linker representing these unpaired interactions in 2D have no real spatial meaning either. Ligand linkers are directed away from the ligand, while protein linkers are directed towards the ligand when rendered in 2D.