converting smiles

User 021ae227f2

20-08-2010 10:48:01


Some of the molecules in the attached file are in salt forms. I would like to convert smiles of these molecules into the smiles of not ionised forms. Could you please tell me how to do this ? Is it possible to do it using Instant J Chem? 

ChemAxon fa971619eb

20-08-2010 11:09:58

Yes, the Standardizer tool lets you do this.

To use standardizer you need a licence, but you can probably get this as part of the academic package if you don't already have one.

With standardizer you can set up actions to remove salts and neutralize charges. You should consult the documentation for more details.

Standarizer can be used inside IJC or as a standalone tool. Here are the docs for using it in IJC: