aircheck-test-model 1.1.0

AI models based on AIRCHECK data

AIRCHECK-model

AI models based on AIRCHECK data

Installation

pip install AIRCHECK-model

CLI

aircheck_test_model --help

make install

aircheck_test_model train --train-data /path/to/train.csv --column target

aircheck_test_model

aircheck_test_model is a Python package for training and screening machine learning models on chemical compound datasets.
It provides a command-line interface (CLI) to:

• Train models on input datasets
• Screen new compounds using trained models

The package is designed to work with molecular fingerprints (e.g., ECFP) and chemical structure data in formats such as CSV or Parquet.

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Features

• Train ML models with custom training and test datasets
• Save trained models to a specified directory
• Evaluate models on test datasets
• Screen new compounds against trained models
• Simple CLI powered by Typer

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Installation

Clone the repository and install in editable mode:

git clone <your-repo-url>
cd aircheck_test_model
pip install -e '.[dev]'