🦠 Model Request: MELLODDY-Tuner

[miquelduranfrigola]

Model Name

Melloddy Tuner chemical data preparation

Model Description

Melloddy Tuner is a chemical data preparation pipeline used as part of the Melloddy consortium for federated learning. Here, the chemoinformatics parts of this pipeline are extracted to standardise compounds, assign folds, and obtain hashings. The tool is used as part of the ZairaChem pipeline developed by Ersilia.

Slug

melloddy-tuner

Tag

Chemical notation

Publication

https://pubs.acs.org/doi/10.1021/acs.jcim.3c00799

Source Code

https://github.com/melloddy/MELLODDY-TUNER

License

MIT

[miquelduranfrigola]

/approve

[github-actions[bot]]

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos6ibc

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!

[miquelduranfrigola]

@GemmaTuron we can add this as part of the ZairaChem v2 development

[miquelduranfrigola]

Based on a recent discussion, let's not incorporate this model yet. It has the problem that output is context-dependent, that is, the results for a given molecule will depend on the other molecules that are part of the input. Consequently, we would need to do major changes in Ersilia to account for this, for example, batching should be disallowed.

I will now delete this model repository and the corresponding entry in AirTable