ersiliaos/eos4qda repository overview

⁠FasmiFra molecule generator

FasmiFra is a molecular generator based on (deep)SMILES fragments. Deep SMILES ensures generated molecules are syntactically valid while allowing fast string-based assembly (>340,000 molecules/s). A 100k-compound ChEMBL fragment library is used. The input molecule is cut into fragments and added to the library with a high weight, so assembled molecules are enriched in pieces of the input. Returned molecules are the ones most similar to the input that contain a fragment of it; the input itself is never returned.

This model was incorporated on 2023-08-01.Last packaged on 2026-09-28.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos4qda
• Slug: fasmifra

⁠Domain

• Task: Sampling
• Subtask: Generation
• Biomedical Area: Any
• Target Organism: Any
• Tags: Compound generation

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 100
• Output Consistency: Variable
• Interpretation: Up to 100 analogues of the input, ordered from most to least similar (Morgan Tanimoto). They are assembled from fragments of the input and of 100k ChEMBL molecules and each contains a fragment of the input. The input itself is never returned.

Below are the Output Columns of the model:

10 of 100 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos4qda⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos4qda.zip⁠

⁠Resource Consumption

• Model Size (Mb): 26
• Environment Size (Mb): 450
• Image Size (Mb): 587.52

Computational Performance (seconds):

• 10 inputs: 118.87
• 100 inputs: -1
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/UnixJunkie/FASMIFRA⁠
• Publication: https://doi.org/10.1186/s13321-021-00566-4⁠
• Publication Type: Peer reviewed
• Publication Year: 2021
• Ersilia Contributor: miquelduranfrigola⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a GPL-3.0-only⁠ 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 eos4qda

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

# serve the model
ersilia serve eos4qda
# 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!