OERenderShapeOverlap

The overloaded versions of the OERenderShapeOverlap function

Link

Description

OERenderShapeOverlap(image, overlapdisp)

render shape overlap

OERenderShapeOverlap(molimage, overlapimage, overlapdisp)

render shape overlap into separate images

 
void OERenderShapeOverlap(OEDepict::OEImageBase &image,
                          const OEShapeOverlapDisplay &odisp)

Renders the shape overlap between a reference and a fit molecule.

image

The image on which the fit molecule is rendered along with the property map and the molecule surface of the reference molecule representing the shape overlap.

odisp

The OEShapeOverlapDisplay object that holds the data necessary to depict the shape overlap between the reference and the fit molecules.

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

cff = oeshape.OEColorForceField()
cff.Init(oeshape.OEColorFFType_ImplicitMillsDean)
qdisp = oegrapheme.OEShapeQueryDisplay(refmol, cff)

opts = oegrapheme.OEShapeOverlapDisplayOptions()
opts.SetTitleLocation(oedepict.OETitleLocation_Hidden)
arcpen = oedepict.OEPen(oechem.OEGrey, oechem.OEGrey, oedepict.OEFill_Off,
                        2.0, oedepict.OEStipple_ShortDash)
opts.SetQuerySurfaceArcFxn(oegrapheme.OEDefaultArcFxn(arcpen))
odisp = oegrapheme.OEShapeOverlapDisplay(qdisp, fitmol, opts)

image = oedepict.OEImage(420.0, 280.0)
oegrapheme.OERenderShapeOverlap(image, odisp)

Note

The shape overlap between the reference and the fit molecule is visualized by using a property map (OE2DPropMap), i.e., a 2D grid, laid underneath the molecule structure, where the cells of the grid that are colored brown indicate good 3D shape overlap between the reference and the fit molecules. Additionally, clashes between the molecular graph of the fit molecule and 2D molecule surface of the reference structure imply shape mismatch in 3D.

Example of using the OERenderShapeOverlap function

(A) reference molecule (shape query)

(B) fit molecule
../../_images/RenderShapeQuery.png ../../_images/RenderShapeOverlap.png

shape query depicted by the OERenderShapeQuery function

shape overlap depicted by the OERenderShapeOverlap function

Warning

When calling the OERenderShapeOverlap function no overlay is performed to maximize the color overlap between the reference and the fit molecule, i.e., the function simply calculates the shape overlap using the given 3D coordinates.

void OERenderShapeOverlap(OEDepict::OEImageBase& molimage,
                          OEDepict::OEImageBase& overlapimage,
                          const OEShapeOverlapDisplay& odisp);

Renders the shape overlap between a reference and a fit molecule into to separate images.

molimage

The image on which the fit molecule is rendered along with the surface of the reference molecule.

overlapimage

The image on which the property map is rendered representing the shape overlap.

odisp

The OEShapeOverlapDisplay object that holds the data necessary to depict the shape overlap between the reference and the fit molecules.

Note

The background of the molecule image is transparent. By superimposing the two images (molecule image on top), the result would be as visualizing the shape overlay in one image.

See also

Code Example