🦠 Model Request: Datamol basic descriptors

[miquelduranfrigola]

Model Name

Basic molecular descriptors from Datamol

Model Description

Basic molecular descriptors calculated with the Datamol package, including molecular weight, lipophilicity (cLogP), hydrogen bond donnors, hydrogen bond acceptors, etc. These descriptors are generally useful to annotate small molecule libraries.

Slug

datamol-basic-descriptors

Tag

Descriptor

Publication

https://github.com/datamol-io/datamol

Source Code

https://docs.datamol.io/0.7.4/api/datamol.descriptors.html

License

Apache-2.0

[miquelduranfrigola]

/approve

[github-actions]

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos4djh

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]

@GemmaTuron please test this model and let me know if it works.

[GemmaTuron]

The model is not working.

Please follow the discussion in ersilia-os/eos4djh#1 and ersilia-os/eos4djh#2