🦠 Model Request: IUPAC Name To SMILES Translator

[carcablop]

Model Name

Translator from IUPAC Name to Smiles

Model Description

Translator from IUPAC names to SMILES. This model uses a deep learning neural machine translation (NMT) approach that allows conversion from an IUPAC (International Union of Pure and Applied Chemistry) name to SMILES

Slug

iupac-name-to-smiles-translator

Tags

neural machine translation, iupac names, iupac names to smiles translation, deep neural networks, prediction of smiles from iupac names

Publication

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8077691/

Code

https://github.com/Kohulan/Smiles-TO-iUpac-Translator

License

MIT 2.0

[GemmaTuron]

/approve

[github-actions[bot]]

New Model Repository Created! 🎉

@carcablop ersilia model respository has been successfully created and is available at:

🔗 ersilia-os/eos5ecc

Next Steps ⭐

Now that your new model respository has been created, you are ready to start contributing to it!

Here are some brief starter steps for contributing to your new model repository:

Note: Many of the bullet points below will have extra links if this is your first time contributing to a GitHub repository

• 🍴 Get started by creating a fork of your new model repository - docs
• 👯 Clone your forked repository - docs
• ✏️ Make edits to your new forked model repository - docs - Edits might include:
  • Updating the README.md file to accurately describe your model
  • Add source code for your model
  • Adding documentation for your model
• 🚀 Open a Pull Request from your forked repository to the original repository. This will allow you to bring your local changes into the new ersilia model repository that was just created! - docs

Additional Resources 📚

• CONTRIBUTING.md
• About Pull Requests
• About Forks

If you have any questions, please feel free to open an issue and get support from the community!

[carcablop]

Hi @GemmaTuron I have tried to push some changes to my model repository, and when I try to push I get errors like: "cannot upload new objects to repository". This is the error:

These are the files I'm trying to upload:

I haven't tried to upload the .data files yet.

[carcablop]

Update @GemmaTuron This is the input file iupac_names with which he tested the code: iupac_names_small.csv

And this is the output file of the IUPAC_NAMES2SMILES predictions. smiles2iupac.csv

[GemmaTuron]

Hi @carcablop

this results look great! For the errors in pushing: you should be able to push all the code (not sure about git-lfs objects though). Try pushing all the code and merging the fork and then we see about the git lfs objects if there are any

[carcablop]

Hi @GemmaTuron I open a pull request https://github.com/ersilia-os/eos5ecc/pull/1 of the model. Although an error was generated when passing the test, which I don't quite understand what it is about. Thanks so much.

[GemmaTuron]

The tests are still in development so they might fail, don't worry about it yet. I've merged the commit, and added the model to airtable with the slug iupac2smiles
The issue is that we cannot accept TEXT inputs through ersilia (there are checks for SMILES), so we need to work on this feature. I'll add this as stuck in Projects and let you know once it works

[GemmaTuron]

This model needs #603 to work

[GemmaTuron]

Does the #603 advances make it possible to incorporate this model now?