cdxml-toolkit 0.5.2__tar.gz → 0.5.4__tar.gz

{cdxml_toolkit-0.5.2/cdxml_toolkit.egg-info → cdxml_toolkit-0.5.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cdxml-toolkit
-Version: 0.5.2
+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
@@ -11,13 +11,12 @@ Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
 Classifier: Topic :: Scientific/Engineering :: Chemistry
 Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.9
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Operating System :: Microsoft :: Windows
-Requires-Python: >=3.9
+Requires-Python: <3.14,>=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
 License-File: NOTICE.md
@@ -154,9 +153,13 @@ Expected: 2 tool calls (resolve_name, draw_molecule), produces an aspirin CDXML
 
 ## Installation
 
-**Prerequisites:** Windows with ChemDraw (ChemOffice 2015+) and ChemScript installed.
+**Prerequisites:** Windows with ChemDraw (ChemOffice 2015+) and ChemScript installed. Python 3.10–3.13 (3.14 is not yet supported by TensorFlow/DECIMER).
 
 ```bash
+# Create a conda environment with a supported Python version
+conda create -n cdxml python=3.12 pip -y
+conda activate cdxml
+
 # From PyPI (recommended)
 pip install cdxml-toolkit
 

{cdxml_toolkit-0.5.2 → cdxml_toolkit-0.5.4}/README.md

@@ -108,9 +108,13 @@ Expected: 2 tool calls (resolve_name, draw_molecule), produces an aspirin CDXML
 
 ## Installation
 
-**Prerequisites:** Windows with ChemDraw (ChemOffice 2015+) and ChemScript installed.
+**Prerequisites:** Windows with ChemDraw (ChemOffice 2015+) and ChemScript installed. Python 3.10–3.13 (3.14 is not yet supported by TensorFlow/DECIMER).
 
 ```bash
+# Create a conda environment with a supported Python version
+conda create -n cdxml python=3.12 pip -y
+conda activate cdxml
+
 # From PyPI (recommended)
 pip install cdxml-toolkit
 

{cdxml_toolkit-0.5.2 → 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-0.5.2 → cdxml_toolkit-0.5.4/cdxml_toolkit.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cdxml-toolkit
-Version: 0.5.2
+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
@@ -11,13 +11,12 @@ Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
 Classifier: Topic :: Scientific/Engineering :: Chemistry
 Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.9
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Operating System :: Microsoft :: Windows
-Requires-Python: >=3.9
+Requires-Python: <3.14,>=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
 License-File: NOTICE.md
@@ -154,9 +153,13 @@ Expected: 2 tool calls (resolve_name, draw_molecule), produces an aspirin CDXML
 
 ## Installation
 
-**Prerequisites:** Windows with ChemDraw (ChemOffice 2015+) and ChemScript installed.
+**Prerequisites:** Windows with ChemDraw (ChemOffice 2015+) and ChemScript installed. Python 3.10–3.13 (3.14 is not yet supported by TensorFlow/DECIMER).
 
 ```bash
+# Create a conda environment with a supported Python version
+conda create -n cdxml python=3.12 pip -y
+conda activate cdxml
+
 # From PyPI (recommended)
 pip install cdxml-toolkit
 

{cdxml_toolkit-0.5.2 → cdxml_toolkit-0.5.4}/pyproject.toml

@@ -4,11 +4,11 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "cdxml-toolkit"
-version = "0.5.2"
+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"
-requires-python = ">=3.9"
+requires-python = ">=3.10,<3.14"
 authors = [
     {name = "Hiu Fung Kevin Lee"},
 ]
@@ -17,7 +17,6 @@ classifiers = [
     "Intended Audience :: Science/Research",
     "Topic :: Scientific/Engineering :: Chemistry",
     "Programming Language :: Python :: 3",
-    "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",

{cdxml_toolkit-0.5.2 → 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)",
 )