🦠 Model Request: REINVENT 4 LibInvent

[ankitskvmdam]

Model Name

REINVENT 4 LibInvent

Model Description

This model utilizes the REINVENT 4 LibInvent framework to generate new molecules by attaching R groups. The process follows these steps:

1. If attachment points are provided in the input SMILES string, the model directly passes it to LibInvent and attempts to generate up to 1000 new molecules.
2. If no attachment points are provided: a. The model first extracts the scaffold from the given input SMILES. b. It then identifies all possible attachment points on the scaffold. c. The model iterates through different combinations of these attachment points. d. For each combination, it utilizes LibInvent to generate new molecules, aiming for a maximum of 1000 molecules in total.

Slug

reinvent4-libinvent

Tag

Similarity

Publication

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

Source Code

https://github.com/MolecularAI/REINVENT4

License

Apache-2.0

[miquelduranfrigola]

/approve

[github-actions[bot]]

Workflow Failure ❌

@ (or other maintainers) the /approve workflow has failed. View the logs here for more information:

🔗 Workflow logs

You may need to delete the following repo that was created via this workflow run since the run was not fully successful: ersilia-os/eos3it4

[ankitskvmdam]

@miquelduranfrigola workflow failed due to License key error.

[miquelduranfrigola]

Thanks @ankitskvmdam - let me ping @GemmaTuron and @DhanshreeA to be 100% sure on how to tackle it, namely should we (a) remove the repo and start over or (b) modify metadata manually in the repo or (c) edit the initial comment. In any case, the license should be Apache-2.0.

[ankitskvmdam]

Sure! I have updated the license.

[GemmaTuron]

I have removed the repo and approved a new one

[GemmaTuron]

/approve

[github-actions[bot]]

Workflow Failure ❌

@ (or other maintainers) the /approve workflow has failed. View the logs here for more information:

🔗 Workflow logs

You may need to delete the following repo that was created via this workflow run since the run was not fully successful: ersilia-os/eos52m7

[GemmaTuron]

still failing, probably something modified in the issue template now breaking it.. maybe opening a new issue will be quicker. Also please avoid the 1. 2. in the model description and add just a paragraph

[ankitskvmdam]

@GemmaTuron Sure! I will create a new model request and in the description add only a paragraph.

[ankitskvmdam]

@GemmaTuron Here is the new model request: https://github.com/ersilia-os/ersilia/issues/1108

[GemmaTuron]

Thanks @ankitskvmdam !

I'll close this issue