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.

Identifiers

• EOS model ID: eos1d7r
• Slug: small-world-zinc

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Similarity
• Output: Compound
• Output Type: String
• Output Shape: List
• Interpretation: List of 100 nearest neighbors

References

• Publication
• Source Code
• Ersilia contributor: miquelduranfrigola

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64, ARM64)

Citation

If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

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 these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

About Us

The Ersilia Open Source Initiative is a Non Profit Organization (1192266) with the mission is to equip labs, universities and clinics in LMIC with AI/ML tools for infectious disease research.

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