feat(validation): add visualization output module

src/macro_lactone_toolkit/validation/visualization_output.py

@@ -0,0 +1,74 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+from rdkit import Chem
+
+from macro_lactone_toolkit.visualization import save_fragment_png, save_numbered_molecule_png
+
+
+def get_output_paths(output_dir: Path, source_id: str, ring_size: int, classification: str) -> dict:
+    """Get organized output paths for a molecule."""
+    ring_dir = output_dir / f"ring_size_{ring_size}"
+
+    if classification == "standard_macrolactone":
+        base_dir = ring_dir / "standard"
+        numbered_dir = base_dir / "numbered"
+        sidechains_dir = base_dir / "sidechains" / source_id
+    elif classification == "non_standard_macrocycle":
+        base_dir = ring_dir / "non_standard" / "original"
+        numbered_dir = base_dir
+        sidechains_dir = None
+    else:
+        base_dir = ring_dir / "rejected" / "original"
+        numbered_dir = base_dir
+        sidechains_dir = None
+
+    numbered_dir.mkdir(parents=True, exist_ok=True)
+    if sidechains_dir:
+        sidechains_dir.mkdir(parents=True, exist_ok=True)
+
+    return {
+        "numbered_image": numbered_dir / f"{source_id}_numbered.png",
+        "sidechains_dir": sidechains_dir,
+    }
+
+
+def save_numbered_molecule(
+    smiles: str,
+    output_path: Path,
+    ring_size: int | None = None,
+    size: tuple[int, int] = (800, 800),
+) -> Path | None:
+    """Save numbered molecule image."""
+    try:
+        return save_numbered_molecule_png(
+            smiles,
+            output_path,
+            ring_size=ring_size,
+            size=size,
+        )
+    except Exception as e:
+        print(f"Failed to save numbered image: {e}")
+        return None
+
+
+def save_fragment_images(
+    fragments: list,
+    output_dir: Path,
+    source_id: str,
+    size: tuple[int, int] = (400, 400),
+) -> list[str]:
+    """Save fragment images and return paths."""
+    paths = []
+
+    for i, fragment in enumerate(fragments):
+        try:
+            output_path = output_dir / f"{source_id}_frag_{i}_pos{fragment.cleavage_position}.png"
+            save_fragment_png(fragment.fragment_smiles_plain, output_path, size=size)
+            paths.append(str(output_path.relative_to(output_dir.parent.parent)))
+        except Exception as e:
+            print(f"Failed to save fragment {i}: {e}")
+            paths.append(None)
+
+    return paths