🦠 Model Request: REINVENT 4 Mol2MolScaffold

[ankitskvmdam]

Model Name

REINVENT 4 Mol2MolScaffold

Model Description

Mol2MolScaffold uses REINVENT4's mol2mol_scaffold.prior and mol2mol_scaffold_generic.prior to generate around 500 new molecules similar to the provided molecuels.

Slug

reinvent4-mol2mol-scaffold

Tag

Similarity

Publication

https://chemrxiv.org/engage/chemrxiv/article-details/65463cafc573f893f1cae33a

Source Code

https://github.com/MolecularAI/REINVENT4

License

Apache License 2.0

[miquelduranfrigola]

/approve

[github-actions]

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos57bx

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!

[ankitskvmdam]

@miquelduranfrigola I think we can close this model request. Ref: https://github.com/ersilia-os/eos57bx

[miquelduranfrigola]

Thanks @ankitskvmdam ! @GemmaTuron can you please have a look in the context of ChemSampler and close this issue if it works?

[GemmaTuron]

thanks @ankitskvmdam great work! I'll test it and get back to you!