🦠 Model Request: SQUID 3D shape generative model

[miquelduranfrigola]

Model Name

SQUID 3D shape generation

Model Description

Equivariant shape-conditioned generation of 3D molecules for ligand-based drug design.SQUID can generate chemically diverse molecules for arbitrary molecular shapes

Slug

squid

Tag

Compound generation

Publication

https://arxiv.org/abs/2210.04893

Source Code

https://github.com/keiradams/SQUID

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/eos8vud

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]

I am developing the model in a fork in my personal profile. https://github.com/miquelduranfrigola/eos8vud Model works but, unfortunately, it doesn't produce an output when no seed is found. I have raised an issue in their repository: https://github.com/keiradams/SQUID/issues/11

[miquelduranfrigola]

I will implement a 3D shape search on MOSES (used to train SQUID) to minimize the chance of not finding a seed. Most likely, I will do this with URSCAT of featmol.