🦠 Model Request: OptADMET

Zainab-ik commented 4 months ago

Model Name

ADMET Properties Optimization

Model Description

OptADMET optimizes the input molecule based on 32 ADME parameters. It has been built based on matched molecular pairs analysis, and has used over 300.000 datasets to generate the rules for optimization.

Slug

opt-admet

Tag

ADME

Publication

https://www.nature.com/articles/s41596-023-00942-4#code-availability

Source Code

https://github.com/antwiser/OptADMET

License

GPL-3.0

Zainab-ik commented 4 months ago

@GemmaTuron Kindly review description.

GemmaTuron commented 4 months ago

Hi @Zainab-ik !

I've edited it, a few pointers for the future:

description must be at least 200 chars
tags are predefined (link in the documentation) you can only use those, and they are case sensitive: optimization is not there, but other options like Metabolism, Solubility, Permeability might make sense depending on what the model predicts? I'll let you add those!

GemmaTuron commented 4 months ago

/approve

github-actions[bot] commented 4 months ago

New Model Repository Created! 🎉

@Zainab-ik ersilia model respository has been successfully created and is available at:

🔗 ersilia-os/eos2fg2

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 📚

If you have any questions, please feel free to open an issue and get support from the community!

Zainab-ik commented 4 months ago

@GemmaTuron The information regarding running this model locally is incomplete; how do I go about it?

miquelduranfrigola commented 4 months ago

Any feedback you need from me?

GemmaTuron commented 4 months ago

I've put this model On Hold @miquelduranfrigola as it is quite complex

miquelduranfrigola commented 4 months ago

OK thanks. Can we quickly report why is the model complex? It will be helpful when we resume.

ersilia-os / ersilia