ersiliaos/eos8h6g repository overview

⁠Avalon fingerprint

Computes the Avalon fingerprint, a 1024-bit vector in which classes of structural feature, among them atom environments, ring paths, hydrogen-count paths and graph-distance patterns, are enumerated and hashed into bits. Built for substructure screen-out in Novartiss Avalon cheminformatics system and now shipped with RDKit, it and HQSAR produced the most good models of the nine descriptor sets Gedeck and colleagues compared across more than 450 corporate QSAR datasets, an unusually unbiased benchmark. Hashing means no single bit traces back to one feature.

This model was incorporated on 2021-09-14.Last packaged on 2026-10-07.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos8h6g
• Slug: avalon

⁠Domain

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

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1024
• Output Consistency: Fixed
• Interpretation: 1024-bit Avalon fingerprint where each bit flags a hashed structural feature.

Below are the Output Columns of the model:

10 of 1024 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos8h6g⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8h6g.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 507
• Image Size (Mb): 460.5

Computational Performance (seconds):

• 10 inputs: 26.57
• 100 inputs: 16.59
• 10000 inputs: 28.51

⁠References

• Source Code: https://github.com/rdkit/rdkit/tree/master/External/AvalonTools⁠
• Publication: https://doi.org/10.1021/ci050413p⁠
• Publication Type: Peer reviewed
• Publication Year: 2006
• 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 eos8h6g

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

# serve the model
ersilia serve eos8h6g
# 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!