ersiliaos/eos7qga repository overview

⁠Converter of SMILES in Canonical, Selfie, Inchi Key form

Using the Datamol package, the model receives a SMILE as input, then goes through a process of sanitizing and standardization of the molecule to generate four outputs: Canonical SMILES, SELFIES, InChI and InChIKey

This model was incorporated on 2023-01-25.Last packaged on 2026-03-26.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos7qga
• Slug: datamol-smiles2canonical

⁠Domain

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

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 3
• Output Consistency: Fixed
• Interpretation: Compound represented in its canonical SMILES, SELFIES, and InChIKey forms

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos7qga⁠
• Docker Architecture: AMD64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos7qga.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 724
• Image Size (Mb): 692.59

Computational Performance (seconds):

• 10 inputs: 29.16
• 100 inputs: 19.22
• 10000 inputs: 93.98

⁠References

• Source Code: https://github.com/datamol-org/datamol⁠
• Publication: https://doc.datamol.io/stable/tutorials/Preprocessing.html⁠
• Publication Type: Peer reviewed
• Publication Year: 2022
• Ersilia Contributor: carcablop⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a Apache-2.0⁠ 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 eos7qga

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

# serve the model
ersilia serve eos7qga
# 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!