Depicting Shape and Color Atom Overlaps

A program that depicts the shape and the color overlap between a 3D reference structure and a sets of pre-aligned 3D fit molecules. It is implemented to visualize the output of ROCS but can be used to visualize the shape and color similarities of any molecules that have been pre-aligned with other applications.

Note

OEShape TK license is not required to run this example.

Command Line Interface

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> python shapeoverlap2pdf.py --help

will generate the following output:

[-in] <input> [-out] <output pdf>

 Simple parameter list
     input/output options:
       -in : Input molecule filename
       -out : Output image filename

     general options:
       -maxhits : Maximum number of hits depicted

Code

Download code

shapeoverlap2pdf.py

See also

• OEColorForceField class in the OEShape TK

• OEShapeQueryDisplay and OEShapeQueryDisplayOptions classes

• OERenderShapeQuery function

• OEShapeOverlapDisplay, OEShapeOverlapDisplayOptions, and OEColorOverlapDisplayOptions classes

• OERenderShapeOverlap function

• OERenderColorOverlap function

• OEDrawColorForceFieldLegend function

• OEDrawROCSScores function

Examples

prompt> python shapeoverlap2pdf.py -in rocs.sdf -out overlaps.pdf

Example of depicting the shape and color atom overlaps (The pages are reduced here for visualization convenience)

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