src/__init__.py

"""
RT Prediction Package
Chromatographic Retention Time Prediction using Graph Neural Networks and Ensemble Methods
"""

__version__ = "1.0.0"
__author__ = "RT Prediction Team"

# Note: Imports are done lazily to avoid dependency issues
# Import individual modules as needed rather than importing everything

__all__ = [
    'RTDataset',
    'MolecularFeatureExtractor', 
    'create_model',
    'GraphConvModel',
    'GINModel',
    'GATModel',
    'run_cross_validation',
    'GNNTrainer',
    'DescriptorTrainer',
    'EnsemblePredictor',
    'create_ensemble_predictions'
]