ersiliaos/eos9p57 repository overview

⁠CReM Growth-Based Structure Generation

Generates new analogues of an input molecule by attaching a small fragment (1-2 heavy atoms) from a curated ChEMBL fragment database to an available hydrogen position. Every atom and bond of the original structure is preserved intact. Uses the GROW mode of the CReM framework; up to 100 diverse analogues are returned per input via K-Means clustering. Cannot create new ring systems, so ring diversity is limited by the fragment database.

This model was incorporated on 2026-09-28.Last packaged on 2026-09-30.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos9p57
• Slug: crem-grow

⁠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 new molecules per input, each retaining the original structure with new fragments added at hydrogen positions.

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/eos9p57⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos9p57.zip⁠

⁠Resource Consumption

• Model Size (Mb): 688
• Environment Size (Mb): 662
• Image Size (Mb): 2006.05

Computational Performance (seconds):

• 10 inputs: 29.96
• 100 inputs: 149.05
• 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: arnaucoma24⁠

⁠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 eos9p57

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

# serve the model
ersilia serve eos9p57
# 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!