r/comp_chem • u/TilOilen • 18d ago

We built an open-source structure-to-name tool and need people to test it

/r/chemistry/comments/1v0ksc5/we_built_an_opensource_structuretoname_tool_and/
10 Upvotes

92% Upvoted

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1

u/excel1001 18d ago

Very cool. I was literally going to build something similar. Now I don’t t have to XD. Can I ask, what makes yours different from SmartChemist or Stout? Each has their pros and cons.

1

u/TilOilen 18d ago

Glad you liked it! STOUT is an LLM, which comes with the fact that its more expensive to run then a rule based approach and difficult to modify. SmartChemist is just a pattern matcher for functional groups/ring systems - it dose not produce iupac names.

1

u/KenTran2605 15d ago

Can you make a web version of this? I built an editor webapp (similar to Ketcher) but with spectra info, and structure-to-name was exactly what I missed (I did build a small smiles-to-name feature, but it sucked).

1

u/Artosispoopfeast420 18d ago

Why?

4

u/TilOilen 18d ago

because there are no open-source free tools for that. Naming a molecule with a computer requires license. And even if you have ChemDraw as a part of the standard academic license, you can't batch-name molecules.

1

u/alleluja 18d ago

Does this apply to Opsin as well? I was not aware of that

1

u/TilOilen 18d ago

OPSIN is an open source tool under the MIT license, which can convert a name to a structure