Depicting MDL Query¶

A program that converts an MDL query structure into an image file.

Command Line Interface¶

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

prompt> python mdlquery2img.py --help

will generate the following output:

Simple parameter list
 image options :
   -height : Height of output image
   -width : Width of output image

 input/output options :
   -in : Input filename
   -out : Output filename

 molecule display options :
   -aromstyle : Aromatic ring display style
   -atomcolor : Atom coloring style
   -atomlabelfontscale : Atom label font scale
   -atomprop : Atom property display
   -atomstereostyle : Atom stereo display style
   -bondcolor : Bond coloring style
   -bondprop : Bond property display
   -bondstereostyle : Bond stereo display style
   -hydrstyle : Hydrogen display style
   -linewidth : Default bond line width
   -protgroupdisp : Protective group display style
   -scale : Scaling of the depicted molecule
   -superdisp : Super atom display style
   -titleloc : Location of the molecule title

Code¶

Download code

mdlquery2img.py

Examples¶

prompt> python mdlquery2img.py -in mdlquery.mol -out image.png

will generate the image shown in Figure: Example of depicting an MDL query

Example of depicting an MDL query¶