Generating chemical names from smiles

ChemAxon fa971619eb

04-11-2010 15:26:14

A user asked:

I am an Instant JChem user. I have a list of SMILES codes which I would
like to convert to their corresponding chemical names(IUPAC Name).

Could you please advise how could that be done in batch? Do I need
another software to complete the task?

You can do this in Instant JChem quite easily.

You do need a license for the Naming plugin to be able to do this, so make sure you have this first.

The steps you need to take are:

1. create a file with your smiles. One smiles per line.

2. Import this file into an Instant JChem database using the standard file import process: /> />

3. Add a chemical terms field, and choose 'IUPAC Name' from the list of favourites /> />
A new column will be added that contains the name.

4. Export the data to file />
(or maybe use copy and paste etc.) to save your names.