🦠 Model Request: Projections against Coconut

[miquelduranfrigola]

Model Name

Projections against Coconut

Model Description

This tool performs PCA, UMAP and tSNE projections taking the Coconut natural products database as a chemical space of reference. The Ersilia Compound Embeddings as used as descriptors. Four PCA components and two UMAP and tSNE components are returned.

Slug

chemical-space-projections-coconut

Tag

Descriptor

Publication

https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00478-9

Source Code

https://github.com/ersilia-os/compound-embedding

License

GPL-3.0-or-later

[miquelduranfrigola]

/approve

[github-actions[bot]]

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos8ub5

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]

Note: I could not do all of Coconut due to computational constrains. I did 100k samples. This should be sufficient.