ersiliaos/eos7jio repository overview

⁠Path-based fingerprint

Path-based fingerprints calculated with the RDKit package Chem.RDKFingerprint. It is inspired in the Daylight fingerprint. As explained in the RDKit Book, the fingerprinting algorithm identifies all subgraphs in the molecule within a particular range of sizes, hashes each subgraph to generate a raw bit ID, mods that raw bit ID to fit in the assigned fingerprint size, and then sets the corresponding bit.

This model was incorporated on 2021-09-17.Last packaged on 2026-08-31.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos7jio
• Slug: rdkit-fingerprint

⁠Domain

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

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 2048
• Output Consistency: Fixed
• Interpretation: Vector representation of small molecules

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/eos7jio⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos7jio.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 443
• Image Size (Mb): 505.15

Computational Performance (seconds):

• 10 inputs: 26.49
• 100 inputs: 25.87
• 10000 inputs: 54.98

⁠References

• Source Code: https://github.com/rdkit/rdkit⁠
• Publication: https://www.rdkit.org/docs/RDKit_Book.html⁠
• Publication Type: Other
• Publication Year: 2010
• 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 eos7jio

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

# serve the model
ersilia serve eos7jio
# 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!