Metabolizer GUI how to export all metabolites?

Hi,

I just run the Metabolizer GUI 5.2.1.1 with the demo library and demo  substrate

CCC1=CC(O)=C2C3C=C(C)CCC3C(C)(C)OC2=C1

 

I am able to run it, and can also expand certain pathways (I set the max level to 10)

But I am not able to export all

A) reaction molecules as SMILES

B) or all reactions as RDF or SMARTS

How can I do that, whatever I choose it will only export one molecule. I want to use the GUI.

Tobias

 

Dear Tobias,

Currently there is no way to export reactions from metabolizer gui. You have to use the metabolizer command line tool to generate reaction output.

However, you may experiment with exporting pathways, and re-create the reactions from the molecules.

 

Regards,

Istvan Cseh