ersiliaos/eos57bx repository overview

⁠REINVENT 4 Mol2MolScaffold

Mol2MolScaffold uses REINVENT4s mol2mol scaffold prior and mol2mol scaffold generic prior to generate around 100 new molecules similar to the provided molecules. The generated molecules will be relatively similar to the input molecules.

This model was incorporated on 2024-03-08.Last packaged on 2026-09-29.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos57bx
• Slug: reinvent4-mol2mol-scaffold

⁠Domain

• Task: Sampling
• Subtask: Generation
• Biomedical Area: Any
• Target Organism: Any
• Tags: Similarity

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 100
• Output Consistency: Fixed
• Interpretation: Model generates up to 100 similar molecules per input molecule.

Below are the Output Columns of the model:

10 of 100 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos57bx⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos57bx.zip⁠

⁠Resource Consumption

• Model Size (Mb): 296
• Environment Size (Mb): 2367
• Image Size (Mb): 2646.51

Computational Performance (seconds):

• 10 inputs: 123.9
• 100 inputs: -1
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/MolecularAI/REINVENT4⁠
• Publication: https://doi.org/10.1186/s13321-024-00812-5⁠
• Publication Type: Peer reviewed
• Publication Year: 2024
• Ersilia Contributor: ankitskvmdam⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a Apache-2.0⁠ license.

Notice: Ersilia grants access to models as is, directly from the original authors, please refer to the original code repository and/or publication if you use the model in your research.

⁠Use

To use this model locally, you need to have the Ersilia CLI⁠ installed. The model can be fetched using the following command:

# fetch model from the Ersilia Model Hub
ersilia fetch eos57bx

Then, you can serve, run and close the model as follows:

# serve the model
ersilia serve eos57bx
# generate an example file
ersilia example -n 3 -f my_input.csv
# run the model
ersilia run -i my_input.csv -o my_output.csv
# close the model
ersilia close

⁠About Ersilia

The Ersilia Open Source Initiative⁠ is a tech non-profit organization fueling sustainable research in the Global South. Please cite⁠ the Ersilia Model Hub if you've found this model to be useful. Always let us know⁠ if you experience any issues while trying to run it. If you want to contribute to our mission, consider donating⁠ to Ersilia!