The Python would be:

from chimera import dialogs

from StructureDiagram.gui import StructureDiagramDialog

dlg = dialogs.display(StructureDiagramDialog.name)

dlg.updateImageFromSmiles("C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2")

Put the above in a file with a ".py" suffix and just follow the instructions Elaine gave.

--Eric

                        Eric Pettersen

                        UCSF Computer Graphics Lab

                        http://www.cgl.ucsf.edu

On Feb 13, 2013, at 10:14 AM, Elaine Meng wrote:

Hi Noel,
Sorry, there is no command to show structure diagrams.  If the demo must do this, the only possibility (that I know of) is to do it in a python script.  In the demo, you can use the "open" command to open and execute the *.py file (the script, which would be one of your demo data files).

For example, in the "Hormone-Receptor Complex Demo" that comes with Chimera, there is an "undo" command in panel 6 that opens a python script.  The script simply closes the sequence alignment window.

I don't know python, so someone else would need to help with the script itself.

Best,
Elaine
-----
Elaine C. Meng, Ph.D.                       
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco

On Feb 12, 2013, at 5:02 PM, Noel Pace wrote:

Dear Elaine,

Thank you for your constant help...I am getting more proficient with the program language however I have encountered a difficulty and cannot resolve it using the manual.

I require the command to run the UTILITY: Structure diagram, then make it load SMILES code: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

How can I make this possible please?

Thanks again,

Noel

_______________________________________________
Chimera-users mailing list
Chimera-users@cgl.ucsf.edu
http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users