🦠 Model Request: REINVENT 4 Mol2MolScaffold

ankitskvmdam commented 6 months ago

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 commented 6 months ago

/approve

github-actions[bot] commented 6 months ago

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos57bx

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ankitskvmdam commented 4 months ago

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

miquelduranfrigola commented 4 months ago

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

GemmaTuron commented 4 months ago

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

GemmaTuron commented 1 week ago

Hey @miquelduranfrigola and @ankitskvmdam

The model works but I have not used it in the context of chemsampler. I'll close the model request and if there is need for edits I'll open issues on the model repository itself

ersilia-os / ersilia