Generating chemical names from smiles

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:

http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/moving_data/importing_data.html />
http://www.chemaxon.com/instant-jchem-animations/import-and-export/sd-file-import/ />


3. Add a chemical terms field, and choose 'IUPAC Name' from the list of favourites

http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/editing_database/fields_chem_terms.html />
http://www.chemaxon.com/instant-jchem-animations/working-with-data/structure-based-predictions/ />
A new column will be added that contains the name.



4. Export the data to file

http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/moving_data/exporting_data.html />
(or maybe use copy and paste etc.) to save your names.



Tim