Create Structure Images from Standard InChIKeys

As you might already have found out, the Chemical Identifier Resolver allows to create a GIF image from a Standard InChIKey very easily:

http://cactus.nci.nih.gov/chemical/structure/InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N/image

The same  can be done for any chemical structure identifier accepted by the Resolver:

http://cactus.nci.nih.gov/chemical/structure/morphine/image
http://cactus.nci.nih.gov/chemical/structure/InChI=InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/image
http://cactus.nci.nih.gov/chemical/structure/CC(=O)Oc1ccccc1C(O)=O/image

The images are all created by CACTVS. So far, the service returned always a 250×250 GIF image but for the generation of structure images you might of course ask for more control about how the structure image is to be created.  So we added a few (URL) options to the image method of the Resolver. For instance, the following image has just been created from the URL shown in the caption:

http://cactus.nci.nih.gov/chemical/structure/InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N/image?footer=BSYNRYMUTXBXSQ-UHFFFAOYSA-N&width=500

http://cactus.nci.nih.gov/chemical/structure/InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N/image?footer=BSYNRYMUTXBXSQ-UHFFFAOYSA-N&width=500

More options are:

Create a PNG image instead of GIF:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?format=png

Change width, height, linewidth and fontsize:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?width=500&height=500&linewidth=2&symbolfontsize=16

Add some background color:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?bgcolor=yellow

You can also use the html hex code color codes (the ‘#’ character has to be URL-escaped as ‘%23′ in this case):

ttp://cactus.nci.nih.gov/chemical/structure/aspirin/image?bgcolor=%23AADDEE

For an image with transparent background use ‘transparent’ as color name and switch off antialiasing:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?bgcolor=transparent&antialiasing=0

Show black atom labels instead of the default color scheme for the different atom element types:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?atomcolor=black

Control which hydrogen atoms are shown:

The default values is special, i.e. only hydrogen atoms in functional groups or defining stereochemistry are shown.

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?hsymbol=special
http://cactus.nci.nih.gov/chemical/structure/aspirin/image?hsymbol=all

Control how carbon atoms are shown:
The default values is special, if all is used all carbon atoms are shown as atom symbol:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?csymbol=special
http://cactus.nci.nih.gov/chemical/structure/aspirin/image?csymbol=all
Change the colors for hydrogen atoms:
http://cactus.nci.nih.gov/chemical/structure/aspirin/image?hcolor=gray

Use another color for bonds:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?bondcolor=red

Show R/S stereo labels:

http://cactus.nci.nih.gov/chemical/structure/taxol/image?showstereo=0
http://cactus.nci.nih.gov/chemical/structure/taxol/image?showstereo=1

Add some text to the image:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?header="Aspirin on the top"
http://cactus.nci.nih.gov/chemical/structure/aspirin/image?footer="Aspirin on the bottom"

Add a frame:

http://cactus.nci.nih.gov/chemical/structure/aspirin/image?frame=1

There are more options and we will document them more exhaustively later. If you are familiar with all options CACTVS has available for controlling the GIF/PNG generation, try them – chances are good that they might work. Please also visit our GIF Generator at http://cactus.nci.nih.gov.

6 thoughts on “Create Structure Images from Standard InChIKeys

  1. I mean, even when entered format=xxxx , the picture is still there,
    And when entere the format=png option, t will still save as an GIF…… or am i missing something?

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