ersiliaos/eos78ao repository overview

⁠Mordred chemical descriptors

Computes Mordred molecular descriptors, covering constitutional counts, topological and connectivity indices, autocorrelations, charge and surface-area terms. Moriwaki and colleagues released it as an open alternative to PaDEL-Descriptor, at least twice as fast and able to handle large molecules that other packages reject. Ersilia calculates the two-dimensional descriptor set, drops the columns that are frequently undefined and fills the remaining gaps with an imputer, leaving 1,458 values. Results are deterministic, though many descriptors are strongly correlated.

This model was incorporated on 2021-09-28.Last packaged on 2026-10-15.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos78ao
• Slug: mordred

⁠Domain

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

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1458
• Output Consistency: Fixed
• Interpretation: 1458 two-dimensional Mordred descriptors with missing values imputed, spanning constitutional, topological and physicochemical properties.

Below are the Output Columns of the model:

10 of 1458 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos78ao⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos78ao.zip⁠

⁠Resource Consumption

• Model Size (Mb): 319
• Environment Size (Mb): 830
• Image Size (Mb): 1398.88

Computational Performance (seconds):

• 10 inputs: 30.18
• 100 inputs: 32.87
• 10000 inputs: 872.48

⁠References

• Source Code: https://github.com/mordred-descriptor/mordred⁠
• Publication: https://doi.org/10.1186/s13321-018-0258-y⁠
• Publication Type: Peer reviewed
• Publication Year: 2018
• 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 eos78ao

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

# serve the model
ersilia serve eos78ao
# 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!