🦠 Model Request: RXNFP

[samuelmaina]

Model Name

RXNFP - chemical reaction fingerprints

Model Description

Predicts and shows fingerprints for chemical reactions

Slug

rxn-fingerprint

Tag

Fingerprint, Chemical Reactions Maps

Publication

https://chemrxiv.org/engage/chemrxiv/article-details/60c753a0bdbb89acf8a3a4b5

Source Code

https://github.com/rxn4chemistry/rxnfp/tree/master/

License

MIT

[GemmaTuron]

/approve

[github-actions[bot]]

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos6aun

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!

[samuelmaina]

Hi @GemmaTuron , I was able to solve the issue and run the model in cli and the output are eos6aun_output.csv. I have created a pull request at https://github.com/ersilia-os/eos6aun/pull/1. The issue was each input smiles was producing an array of floats but I had set the output as Float in the services.py. I think there should error notifications for incompatible inputs or outputs.