IUPAC node in reverse ?

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1

Thanks very much for IUPAC Name to RDKit node. THis is working great.

I'm sure you know what I am about to ask. A current unmet need in KNIME is to go in the reverse direction, RDKit molecule to IUPAC name. Are there any plans for this.

This would be so useful for patent writeups etc.

Simon.

2

Another thumbs-up for the IUPAC (OPSIN) node - really useful!  This is *much* faster than what I was previously doing (using the OPSIN functionality in the Term to Structure node), and more convenient than the alternative of calling out to the OPSIN webservice.

Good job!

 

Kind regards

James

3

No way! I never would have anticipated this one. ;-)

Seriously: for the IUPAC->molecule node we were fortunate enough to have access to the very high quality opsin library. Unfortunately I am not aware of any open-source structure->name convertors that we could use.

-greg

 

4

Thanks James!

-greg

5

Yes, I thought not.

I keep looking around but have not seen any Open Source programme to name cpds from structures. As soon as I do, you'll be the first to hear, in the form of a node request ;-)

Simon.

6

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