Upload explain/visualizer.py with huggingface_hub

explain/visualizer.py

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+import io
+import base64
+import numpy as np
+from rdkit import Chem
+from rdkit.Chem.Draw import SimilarityMaps
+import matplotlib
+matplotlib.use("Agg")
+import matplotlib.pyplot as plt
+
+
+def generate_similarity_map(smiles: str, attributions: list, target_assay: str) -> str:
+    mol = Chem.MolFromSmiles(smiles)
+    if mol is None:
+        raise ValueError(f"Invalid SMILES: {smiles}")
+
+    fig, ax = plt.subplots(figsize=(8, 6))
+    SimilarityMaps.GetSimilarityMapFromWeights(
+        mol,
+        attributions,
+        colorMap='RdYlBu_r',
+        scale=-1,
+        alpha=0.45,
+    )
+    ax.set_title(f"SHAP Attributions — {target_assay}", fontsize=14, fontweight="bold")
+    plt.tight_layout()
+
+    buf = io.BytesIO()
+    fig.savefig(buf, format="png", dpi=200, bbox_inches="tight")
+    plt.close(fig)
+    buf.seek(0)
+
+    return base64.b64encode(buf.read()).decode("utf-8")