ersiliaos/eos3b5e repository overview

⁠Molecular weight

The model is simply an implementation of the function Descriptors.MolWt of the chemoinformatics package RDKIT. It takes as input a small molecule (SMILES) and calculates its molecular weight in g/mol.

This model was incorporated on 2021-09-13.Last packaged on 2026-02-04.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos3b5e
• Slug: molecular-weight

⁠Domain

• Task: Annotation
• Subtask: Property calculation or prediction
• Biomedical Area: Any
• Target Organism: Any
• Tags: Molecular weight

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Calculated molecular weight (g/mol)

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos3b5e⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos3b5e.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 433
• Image Size (Mb): 482.19

Computational Performance (seconds):

• 10 inputs: 27.8
• 100 inputs: 17.51
• 10000 inputs: 28.21

⁠References

• Source Code: https://github.com/rdkit/rdkit⁠
• Publication: https://www.rdkit.org/docs/RDKit_Book.html⁠
• Publication Type: Other
• Publication Year: 2010
• Ersilia Contributor: miquelduranfrigola⁠

⁠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 eos3b5e

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

# serve the model
ersilia serve eos3b5e
# 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!