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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'
] |