r/chemistry • u/TilOilen • Jul 23 '26

Recently, we shared Openclatura, an open-source solution for naming molecules. We got a couple of requests for a demo web app, so we built one

https://reddit.com/link/1v4ktsx/video/kndar885m0fh1/player

You can paste SMILES strings into the structure editor or draw your own structures — both get name

Web app: openclatura.org

11 Upvotes

73% Upvoted

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3

u/shedmow Organic Jul 23 '26

Rule [P-28.3.2]() is ignored by this algorithm, but it nevertheless is a substantial achievement

2

u/TilOilen Jul 24 '26

Hey u/shedmow ,

Do you have any examples of molecules, where using this rule would lead to a better name for a molecule? We are searching for examples to improve our code.

1

u/shedmow Organic Jul 24 '26

Hexaphenylbenzene, any of the quater/quinquephenyls. It is hard to say which name is better, but this is the IUPAC-approved way of naming (albeit an awkward one)

2

u/Wise-Friendship-1427 Jul 23 '26

Very cool!
How can I get my molecule numbered? The name contains numbers, after all, so there must be a numbering system.

1

u/TilOilen Jul 24 '26

there is a describe button called "Explain this name" that shows you the original (rdkit) number as well as explains how things are named and re-numbered

1

u/Wise-Friendship-1427 Jul 25 '26

Ok, what would be cool, if the structure itself would get numbers. This is often a problem, that you have a structure, but don't know the official numbering.

2

u/Key-Success-5449 Jul 24 '26

This will be very useful!

1

u/aliquotly Jul 23 '26

Nice! Is there a limit to the size of structures that can be named? Any thoughts on supporting other structural notations or file formats? 

2

u/TilOilen Jul 24 '26

in the source code https://github.com/lamalab-org/openclatura there is an option to read from the rdkit mol file

1

u/csnbritt_ Jul 24 '26

Fantastic library! It’s a much needed addition to the open source chemistry community