ersiliaos/eos4wt0 repository overview

⁠Morgan fingerprints in binary form (radius 3, 2048 dimensions)

The Morgan Fingerprints are one of the most widely used molecular representations. They are circular representations (from an atom,search the atoms around with a radius n) and can have thousands of features. This implementation uses the RDKit package and is done with radius 3 and 2048 dimensions, providing a binary vector as output. For Morgan counts, see model eos5axz.

This model was incorporated on 2023-12-01.Last packaged on 2026-08-31.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos4wt0
• Slug: morgan-binary-fps

⁠Domain

• Task: Representation
• Subtask: Featurization
• Biomedical Area: Any
• Target Organism: Any
• Tags: Descriptor, Fingerprint

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 2048
• Output Consistency: Fixed
• Interpretation: Binary vector representing the SMILES

Below are the Output Columns of the model:

10 of 2048 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos4wt0⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos4wt0.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 443
• Image Size (Mb): 441.79

Computational Performance (seconds):

• 10 inputs: 29.82
• 100 inputs: 20.68
• 10000 inputs: 46.67

⁠References

• Source Code: https://www.rdkit.org/docs⁠
• Publication: https://doi.org/10.1021/ci100050t⁠
• Publication Type: Peer reviewed
• Publication Year: 2010
• Ersilia Contributor: GemmaTuron⁠

⁠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 eos4wt0

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

# serve the model
ersilia serve eos4wt0
# 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!