cdxml-toolkit 0.5.3__tar.gz → 0.5.4__tar.gz

{cdxml_toolkit-0.5.3/cdxml_toolkit.egg-info → cdxml_toolkit-0.5.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cdxml-toolkit
-Version: 0.5.3
+Version: 0.5.4
 Summary: MCP server and Python toolkit for perception, rendering, and analysis of molecules and reaction schemes in ChemDraw CDXML.
 Author: Hiu Fung Kevin Lee
 License-Expression: MIT

{cdxml_toolkit-0.5.3 → cdxml_toolkit-0.5.4}/cdxml_toolkit/naming/mol_builder.py

@@ -350,6 +350,20 @@ def _try_validate(name: str, use_network: bool = True) -> Optional[str]:
     if smi:
         return smi
 
+    # OPSIN fallback (offline IUPAC name resolution, bundled JRE)
+    try:
+        from cdxml_toolkit.resolve.jre_manager import ensure_java_on_path
+        if ensure_java_on_path():
+            import warnings
+            from py2opsin import py2opsin as _py2opsin
+            with warnings.catch_warnings():
+                warnings.simplefilter("ignore", RuntimeWarning)
+                smi = _py2opsin(name)
+            if smi and Chem.MolFromSmiles(smi):
+                return _rdkit_canonical(smi)
+    except (ImportError, FileNotFoundError):
+        pass
+
     # PubChem fallback (for common names)
     if use_network:
         try:

{cdxml_toolkit-0.5.3 → cdxml_toolkit-0.5.4/cdxml_toolkit.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cdxml-toolkit
-Version: 0.5.3
+Version: 0.5.4
 Summary: MCP server and Python toolkit for perception, rendering, and analysis of molecules and reaction schemes in ChemDraw CDXML.
 Author: Hiu Fung Kevin Lee
 License-Expression: MIT

{cdxml_toolkit-0.5.3 → cdxml_toolkit-0.5.4}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "cdxml-toolkit"
-version = "0.5.3"
+version = "0.5.4"
 description = "MCP server and Python toolkit for perception, rendering, and analysis of molecules and reaction schemes in ChemDraw CDXML."
 readme = "README.md"
 license = "MIT"

{cdxml_toolkit-0.5.3 → cdxml_toolkit-0.5.4}/tests/test_mol_builder.py

@@ -26,21 +26,34 @@ from cdxml_toolkit.naming.mol_builder import (
 
 
 # ---------------------------------------------------------------------------
-# Helper: check if ChemScript is available
+# Helper: check if a name-to-structure backend is available
 # ---------------------------------------------------------------------------
 
-def _chemscript_available():
+def _name_resolver_available():
+    """Return True if ChemScript or OPSIN can resolve IUPAC names."""
+    # Try ChemScript first
     try:
         from cdxml_toolkit.chemdraw.chemscript_bridge import ChemScriptBridge
         ChemScriptBridge()
         return True
     except Exception:
-        return False
+        pass
+    # Try OPSIN (bundled offline fallback)
+    try:
+        from cdxml_toolkit.resolve.jre_manager import ensure_java_on_path
+        if ensure_java_on_path():
+            from py2opsin import py2opsin as _py2opsin
+            smi = _py2opsin("benzene")
+            if smi:
+                return True
+    except Exception:
+        pass
+    return False
 
 
 needs_chemscript = pytest.mark.skipif(
-    not _chemscript_available(),
-    reason="ChemScript not available",
+    not _name_resolver_available(),
+    reason="No name resolver available (neither ChemScript nor OPSIN)",
 )