add mole predcit module

2025-10-17 15:54:00 +08:00
parent ea218a3a39
commit 336bfe4b65
14 changed files with 1559 additions and 0 deletions
--- a/models/init.py
+++ b/models/init.py
@@ -0,0 +1,26 @@
+"""
+SIME Models Package
+
+This package contains models for antimicrobial activity prediction.
+"""
+
+from .broad_spectrum_predictor import (
+    ParallelBroadSpectrumPredictor,
+    PredictionConfig,
+    MoleculeInput,
+    BroadSpectrumResult,
+    create_predictor,
+    predict_smiles,
+    predict_file
+)
+
+__all__ = [
+    'ParallelBroadSpectrumPredictor',
+    'PredictionConfig',
+    'MoleculeInput',
+    'BroadSpectrumResult',
+    'create_predictor',
+    'predict_smiles',
+    'predict_file'
+]
+