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Maintained inputs for the Ersilia Model Hub

This repository contains maintained input data to be used in the Ersilia Model Hub precalculations

  • Please visit the Ersilia Book to learn more about the input types.
  • Data from this repository is mainly accessed by the example command of the Ersilia CLI.

Note: The repository is organized following the input type logic of Ersilia. For now, we only have compound inputs. Users are encouraged to use these inputs when testing compounds. Eventually, we want to have distinct libraries in this repository that we can use for screening purposes.

The most important folder for now is the compound folder. In the notebooks folder, data processing scripts can be found.

About the Ersilia Model Hub

This repository is tightly related to the Ersilia Model Hub. This tool is maintained by the Ersilia Open Source Initiative, an open-source nonprofit organisation aimed at developing AI/ML tools to support research in the Global South.