ersiliaos/eos4q1a repository overview

⁠CReM mutate-based structure generation

Generates analogues of an input molecule by replacing one fragment of up to ten heavy atoms with alternatives observed in the same local chemical context in ChEMBL, the MUTATE operation of Polishchuks CReM framework. Replacements are drawn from a library restricted to synthetically accessible fragments, so analogues are chemically valid by construction, but no ring system missing from that library can appear. Where more than a hundred are produced, Ersilia clusters them and keeps one per cluster, so repeated runs return different sets.

This model was incorporated on 2022-12-15.Last packaged on 2026-10-26.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos4q1a
• Slug: crem-mutate

⁠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, each differing by one fragment swapped from a ChEMBL-derived library.

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/eos4q1a⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos4q1a.zip⁠

⁠Resource Consumption

• Model Size (Mb): 688
• Environment Size (Mb): 661
• Image Size (Mb): 2013.05

Computational Performance (seconds):

• 10 inputs: 29.75
• 100 inputs: 382.96
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/DrrDom/crem⁠
• Publication: https://doi.org/10.1186/s13321-020-00431-w⁠
• Publication Type: Peer reviewed
• Publication Year: 2020
• Ersilia Contributor: DhanshreeA⁠

⁠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 eos4q1a

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

# serve the model
ersilia serve eos4q1a
# 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!