Transformation code

Dear All,





Can someone tell me how to write the transformation code for a benzene having methyl at first position and SO3 at fourth position.





This i am looking basically for removing that from the structure field if it is present as a salt.





Thanks in advance,





Srikanth

It is not clear for me, what you mean on transformation code. Could you upload an example file or a screenshot?


Which tool are you using?

Transformation code is nothing but how to represent a structure in the standardizer file. for example in the standardizer file we write <Transformation ID="ethylacetate" Structure="CC(=O)O>>" Exact="true"/> when we want to remove the ethylacetate present as salt in the structure feild. iam able to code for the non-ring systems but not those which have ring systems.





srikanth.L

Does this work for you?





<Transformation ID="2-methylbenzenesulfonic acid" Structure="Cc1ccccc1S(OH)(=O)=O" Exact="true"/>





You can draw the reaction with the integrated Marvin Sketch of the Standardizer wizard. It will automatically generate the corresponding SMARTS representation of your molecule in your standardization file.





Please also note, the Edit/Source menu of Marvin Sketch. You can easily see your molecule in various file formats.