ersiliaos/eos1d7r repository overview

⁠Small World Zinc search

Small World is an index of chemical space containing more than 230B molecular substructures. Here we use the Small World API to post a query to the SmallWorld server. We sample 100 molecules within a distance of 10 specifically for the ZINC map, not the entire SmallWorld domain. Please check other small-world models available in our hub.

This model was incorporated on 2023-11-02.Last packaged on 2026-09-14.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos1d7r
• Slug: small-world-zinc

⁠Domain

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

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 100
• Output Consistency: Variable
• Interpretation: List of 100 nearest neighbors

Below are the Output Columns of the model:

10 of 100 columns are shown

⁠Source and Deployment

• Source: Online
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos1d7r⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos1d7r.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 570
• Image Size (Mb): 560.81

Computational Performance (seconds):

• 10 inputs: 46.69
• 100 inputs: 1367.5
• 10000 inputs: -1

⁠References

• Source Code: https://pypi.org/project/smallworld-api/⁠
• Publication: https://doi.org/10.1186/1758-2946-5-S1-O15⁠
• Publication Type: Peer reviewed
• Publication Year: 2013
• Ersilia Contributor: miquelduranfrigola⁠

⁠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 eos1d7r

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

# serve the model
ersilia serve eos1d7r
# 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!