Skip to content

[PROPOSAL] Add benchmark CLI endpoint #441

@hmacdope

Description

@hmacdope

We should consider adding a CLI endpoint to benchmark models on specified datasets on the command line. Key utility of this is to be able to easily compare to a ground truth and compute statistics easily.

This might look something like the following

openadmet bench --dataset-file my_real_dataset.csv --smiles-col SMILES --y-true-col CYP3A4_pIC50 --model-dir my_model --taskname  OADMET_LOGAC50

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions