ersiliaos/eos8a5g repository overview

⁠MolBloom: molecule purchasability in ZINC20

Reports whether a molecule is purchasable by testing it against the in-stock subset of ZINC20, some 9.2 million compounds held as a Bloom filter rather than a database. Medina and White showed that hashing canonical SMILES into such a filter gives sub-millisecond, fully offline membership checks at a fraction of the storage a catalogue would need. The trade-off is one-sided, since a compound reported as absent is certainly absent, while one reported as available carries a measured false-positive rate of 0.0003.

This model was incorporated on 2022-11-02.Last packaged on 2026-10-13.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos8a5g
• Slug: molbloom

⁠Domain

• Task: Annotation
• Subtask: Property calculation or prediction
• Biomedical Area: Any
• Target Organism: Any
• Tags: ZINC, Compound generation

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: True or False for presence in the ZINC20 in-stock catalogue of roughly 9.2 million purchasable compounds.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos8a5g⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8a5g.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 508
• Image Size (Mb): 462.76

Computational Performance (seconds):

• 10 inputs: 30.25
• 100 inputs: 18.96
• 10000 inputs: 28.41

⁠References

• Source Code: https://github.com/whitead/molbloom⁠
• Publication: https://doi.org/10.1186/s13321-023-00765-1⁠
• Publication Type: Peer reviewed
• Publication Year: 2023
• Ersilia Contributor: Amna-28⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a MIT⁠ 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 eos8a5g

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

# serve the model
ersilia serve eos8a5g
# 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!