ersiliaos/eos8ioa repository overview

⁠Natural product score

Scores how closely a molecule resembles a natural product, using the Bayesian measure introduced by Ertl and colleagues at Novartis. Atom-centred fragment frequencies were compared between the CRC Dictionary of Natural Products and 290,000 synthetic compounds from an in-house collection, and their log-odds are summed, so a positive score means natural-product-like chemistry and a negative one synthetic character. Ersilia serves the implementation contributed to RDKit, which also reports how much of the molecule the reference fragment set covers.

This model was incorporated on 2021-10-19.Last packaged on 2026-10-07.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos8ioa
• Slug: natural-product-score

⁠Domain

• Task: Annotation
• Subtask: Property calculation or prediction
• Biomedical Area: Any
• Target Organism: Any
• Tags: Natural product, Drug-likeness

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 2
• Output Consistency: Fixed
• Interpretation: Natural product likeness scored from -5 to 5, with higher meaning more natural-product-like, plus a fragment-coverage confidence.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos8ioa⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8ioa.zip⁠

⁠Resource Consumption

• Model Size (Mb): 5
• Environment Size (Mb): 447
• Image Size (Mb): 503.99

Computational Performance (seconds):

• 10 inputs: 27.74
• 100 inputs: 17.9
• 10000 inputs: 29.75

⁠References

• Source Code: https://github.com/rdkit/rdkit/tree/master/Contrib/NP_Score⁠
• Publication: https://doi.org/10.1021/ci700286x⁠
• Publication Type: Peer reviewed
• Publication Year: 2007
• Ersilia Contributor: miquelduranfrigola⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a BSD-3-Clause⁠ 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 eos8ioa

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

# serve the model
ersilia serve eos8ioa
# 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!