ersiliaos/eos526j repository overview

⁠Retrosynthesis planning

A tool for planning retrosynthesis of a target molecule based on template reactions and a stock of precursors. The algorithm breaks down the input molecule into purchasable blocks until it has been completely solved.

This model was incorporated on 2022-07-18.Last packaged on 2025-12-01.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos526j
• Slug: aizynthfinder

⁠Domain

• Task: Representation
• Subtask: Featurization
• Biomedical Area: Any
• Target Organism: Any
• Tags: Synthetic accessibility, Chemical synthesis

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 4
• Output Consistency: Fixed
• Interpretation: The fraction of solved precursors and the number of reactions required for synthesis. Close to 1.0 for a solved compound, less than 0.8 for unsolved.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos526j⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos526j.zip⁠

⁠Resource Consumption

• Model Size (Mb): 788
• Environment Size (Mb): 1335
• Image Size (Mb): 3553.99

Computational Performance (seconds):

• 10 inputs: 51.59
• 100 inputs: 1081.25
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/MolecularAI/aizynthfinder⁠
• Publication: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00472-1⁠
• Publication Type: Peer reviewed
• Publication Year: 2020
• Ersilia Contributor: svolk19-stanford ⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a MIT⁠ 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 eos526j

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

# serve the model
ersilia serve eos526j
# 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!