IUPAC Name... which one?

Dear Support,

 

In JChem license there is a "Structure To Name Plugin" and "IUPAC Naming". Are those too used for calculation of Iupac Name from Molecule?

I was in JChem API three way to calculate Iupac Name from Molecule object:

- molecule.toFormat("name");

- using MolConverter

- using IUPACNamingPlugin

in IUPACNamingPlugin there is traditionnal name and preferred Name... Which one is generated with molecule.toFormat("name")? Which one is the true IUPAC Name one can find in litterature?

Thank you for your priceless help

 

Warmest Regards,

 

Jack

Hi,

I have moved this topic to the appropriate forum. The naming tool experts will respond soon.

Best Regards, Edvard

Thank you very much.

Sorry for the inconvenience, I haven't seen this topic... mea maxima culpa.

Also forget about my last question I read the IUPAC website, so I have the answer. But I'd still like to know what toFormat() and MolConverter gives as IUPAC Name and the difference between the two PlugIn entry in License.

 

Thank you very much in advance.

 

Regards,

 

Jack

Dear Jacques,

The "Structure To Name Plugin" license is needed for batch name calculation. "IUPAC Naming" is an old name for it.

molecule.toFormat("name") generates the "preferred IUPAC name". You can use molecule.toFormat("name:t") to generate the traditional name (same syntax name:t with MolConverter).

There is no unique name for a structure, depending on the context one or the other might be more appropriate. For instance, "aspirin" is a traditional name, and "2-(acetyloxy)benzoic acid" the preferred IUPAC name.

Let us know if we can further clarify, or if you need different name generation options.

Thank you very much, it's clear to me.

Best Regards,

Jack

You're welcome. Note that upcoming version 5.3 will support the generation of traditional names in many more cases than 5.2.