ersiliaos/eos5axz repository overview

⁠Morgan counts fingerprints

Counts occurrences of each circular substructure within a radius of three bonds with RDKit, producing a 2,048-dimensional integer vector in which any count above 254 is clipped. Retaining counts rather than collapsing to presence preserves information about repeated motifs, which matters when a group recurs several times. The underlying algorithm is the extended-connectivity fingerprint of Rogers and Hahn, built by iteratively expanding atom environments and hashing them into a fixed-width vector, where collisions can map distinct substructures onto a shared index.

This model was incorporated on 2021-09-09.Last packaged on 2026-10-07.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos5axz
• Slug: morgan-counts

⁠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: 2048 counts of circular substructures within radius three, higher values indicating more occurrences.

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/eos5axz⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos5axz.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 504
• Image Size (Mb): 523.17

Computational Performance (seconds):

• 10 inputs: 26.78
• 100 inputs: 15.73
• 10000 inputs: 31.41

⁠References

• Source Code: https://github.com/rdkit/rdkit⁠
• Publication: https://doi.org/10.1021/ci100050t⁠
• Publication Type: Peer reviewed
• 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 eos5axz

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

# serve the model
ersilia serve eos5axz
# 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!