rowan-mcp 1.0.1__tar.gz → 1.0.2__tar.gz

{rowan_mcp-1.0.1 → rowan_mcp-1.0.2}/.gitignore

@@ -9,3 +9,4 @@ __pycache__/
 
 .claude
 CLAUDE.md
+/dist

{rowan_mcp-1.0.1 → rowan_mcp-1.0.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-mcp
-Version: 1.0.1
+Version: 1.0.2
 Summary: Model Context Protocol server for Rowan computational chemistry platform
 Project-URL: Homepage, https://github.com/k-yenko/rowan-mcp
 Author-email: Katherine Yenko <katherineayenko@gmail.com>
@@ -225,3 +225,11 @@ uv publish
 # Or publish to TestPyPI first
 uv publish --index-url https://test.pypi.org/simple/
 ```
+
+To update the dxt file:
+```bash
+# After updating the PyPI package, update all changed tools/functions
+
+# Then update the desktop extension
+dxt pack rowan-dxt
+```

{rowan_mcp-1.0.1 → rowan_mcp-1.0.2}/README.md

@@ -193,3 +193,11 @@ uv publish
 # Or publish to TestPyPI first
 uv publish --index-url https://test.pypi.org/simple/
 ```
+
+To update the dxt file:
+```bash
+# After updating the PyPI package, update all changed tools/functions
+
+# Then update the desktop extension
+dxt pack rowan-dxt
+```

{rowan_mcp-1.0.1 → rowan_mcp-1.0.2}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "rowan-mcp"
-version = "1.0.1"
+version = "1.0.2"
 description = "Model Context Protocol server for Rowan computational chemistry platform"
 authors = [
     {name = "Katherine Yenko", email = "katherineayenko@gmail.com"}

{rowan_mcp-1.0.1 → rowan_mcp-1.0.2}/rowan_mcp/__init__.py

@@ -6,7 +6,7 @@ for integrating with Rowan's computational chemistry platform.
 """
 
 __version__ = "1.0.0"
-__author__ = "Rowan MCP Team"
+__author__ = "Kat Yenko"
 __description__ = "MCP server for Rowan computational chemistry platform"
 
 from .server import main

rowan_mcp-1.0.2/rowan_mcp/functions/pka.py

@@ -0,0 +1,88 @@
+"""
+Calculate pKa values for molecules using Rowan API.
+"""
+
+import os
+import rowan
+from typing import Optional
+
+# Set up logging
+import logging
+logger = logging.getLogger(__name__)
+
+# Configure rowan API key
+if not hasattr(rowan, 'api_key') or not rowan.api_key:
+    api_key = os.getenv("ROWAN_API_KEY")
+    if api_key:
+        rowan.api_key = api_key
+        logger.info("Rowan API key configured")
+    else:
+        logger.error("No ROWAN_API_KEY found in environment")
+
+def log_rowan_api_call(workflow_type: str, **kwargs):
+    """Log Rowan API calls and let Rowan handle its own errors."""
+    
+    # Simple logging for calculations
+    logger.info(f" Starting {workflow_type.replace('_', ' ')}...")
+    
+    # Let Rowan handle everything - no custom error handling
+    return rowan.compute(workflow_type=workflow_type, **kwargs)
+
+def rowan_pka(
+    name: str,
+    molecule: str,
+    folder_uuid: Optional[str] = None,
+    blocking: bool = True,
+    ping_interval: int = 5
+) -> str:
+    """Calculate pKa values for molecules.
+    
+    Args:
+        name: Name for the calculation
+        molecule: Molecule SMILES string
+        folder_uuid: UUID of folder to organize calculation in
+        blocking: Whether to wait for completion (default: True)
+        ping_interval: How often to check status in seconds (default: 5)
+    
+    Returns:
+        pKa calculation results
+    """
+    try:
+        result = log_rowan_api_call(
+            workflow_type="pka",
+            name=name,
+            molecule=molecule,
+            folder_uuid=folder_uuid,
+            blocking=blocking,
+            ping_interval=ping_interval
+        )
+        
+        return str(result)
+        
+    except Exception as e:
+        error_response = {
+            "error": f"pKa calculation failed: {str(e)}",
+            "name": name,
+            "molecule": molecule
+        }
+        return str(error_response)
+
+
+def test_rowan_pka():
+    """Test the rowan_pka function."""
+    try:
+        # Test with minimal parameters
+        result = rowan_pka(
+            name="test_pka_water",
+            molecule="O"
+        )
+        print("pKa test successful")
+        print(f"Result: {result}")
+        return True
+    except Exception as e:
+        print(f"pKa test failed: {e}")
+        return False
+
+
+if __name__ == "__main__":
+    test_rowan_pka() 

{rowan_mcp-1.0.1 → rowan_mcp-1.0.2}/uv.lock

@@ -1229,7 +1229,7 @@ wheels = [
 
 [[package]]
 name = "rowan-mcp"
-version = "1.0.0"
+version = "1.0.1"
 source = { editable = "." }
 dependencies = [
     { name = "fastapi" },

rowan_mcp-1.0.1/MANIFEST.in

@@ -1,8 +0,0 @@
-include README.md
-include ROWAN_MCP_TOOLS.md
-include ROWAN_MCP_TEST_QUERIES.md
-include rowan-dxt.dxt
-recursive-include rowan_mcp *.db
-recursive-exclude * __pycache__
-recursive-exclude * *.py[co]
-recursive-exclude * .DS_Store 

rowan_mcp-1.0.1/rowan_mcp/functions/pka.py

@@ -1,137 +0,0 @@
-"""
-Calculate pKa values for molecules using Rowan API.
-"""
-
-import os
-import rowan
-from typing import Optional
-
-# Set up logging
-import logging
-logger = logging.getLogger(__name__)
-
-# Configure rowan API key
-if not hasattr(rowan, 'api_key') or not rowan.api_key:
-    api_key = os.getenv("ROWAN_API_KEY")
-    if api_key:
-        rowan.api_key = api_key
-        logger.info("🔑 Rowan API key configured")
-    else:
-        logger.error("No ROWAN_API_KEY found in environment")
-
-def log_rowan_api_call(workflow_type: str, **kwargs):
-    """Log Rowan API calls and let Rowan handle its own errors."""
-    
-    # Simple logging for calculations
-    logger.info(f" Starting {workflow_type.replace('_', ' ')}...")
-    
-    # Let Rowan handle everything - no custom error handling
-    return rowan.compute(workflow_type=workflow_type, **kwargs)
-
-def rowan_pka(
-    name: str,
-    molecule: str,
-    folder_uuid: Optional[str] = None,
-    blocking: bool = True,
-    ping_interval: int = 5
-) -> str:
-    """Calculate pKa values for molecules.
-    
-    Args:
-        name: Name for the calculation
-        molecule: Molecule SMILES string or common name
-        folder_uuid: UUID of folder to organize calculation in
-        blocking: Whether to wait for completion (default: True)
-        ping_interval: How often to check status in seconds (default: 5)
-    
-    Returns:
-        pKa calculation results
-    """
-    try:
-        result = log_rowan_api_call(
-            workflow_type="pka",
-            name=name,
-            molecule=molecule,
-            folder_uuid=folder_uuid,
-            blocking=blocking,
-            ping_interval=ping_interval
-        )
-        
-        # Format results based on whether we waited or not
-        if blocking:
-            # We waited for completion - format actual results
-            status = result.get('status', result.get('object_status', 'Unknown'))
-            
-            if status == 2:  # Completed successfully
-                formatted = f" pKa calculation for '{name}' completed successfully!\n\n"
-            elif status == 3:  # Failed
-                formatted = f" pKa calculation for '{name}' failed!\n\n"
-            else:
-                formatted = f" pKa calculation for '{name}' finished with status {status}\n\n"
-                
-            formatted += f" Molecule: {molecule}\n"
-            formatted += f" Job UUID: {result.get('uuid', 'N/A')}\n"
-            formatted += f" Status: {status}\n"
-            
-            # Try to extract pKa results
-            if isinstance(result, dict) and 'object_data' in result and result['object_data']:
-                data = result['object_data']
-                
-                # Extract pKa values
-                if 'strongest_acid' in data:
-                    if data['strongest_acid'] is not None:
-                        formatted += f" Strongest Acid pKa: {data['strongest_acid']:.2f}\n"
-                    else:
-                        formatted += f" Strongest Acid pKa: N/A (no acidic sites found)\n"
-                        
-                if 'strongest_base' in data:
-                    if data['strongest_base'] is not None:
-                        formatted += f" Strongest Base pKa: {data['strongest_base']:.2f}\n"
-                    else:
-                        formatted += f" Strongest Base pKa: N/A (no basic sites found)\n"
-                if 'pka_values' in data and isinstance(data['pka_values'], list):
-                    formatted += f" All pKa values: {', '.join([f'{val:.2f}' for val in data['pka_values']])}\n"
-                
-                # Additional properties if available
-                if 'ionizable_sites' in data:
-                    formatted += f" Ionizable sites found: {data['ionizable_sites']}\n"
-            
-            # Basic guidance
-            if status == 2:
-                formatted += f"\n Use rowan_workflow_management(action='retrieve', workflow_uuid='{result.get('uuid')}') for detailed data\n"
-        else:
-            # Non-blocking mode - just submission confirmation
-            formatted = f" pKa calculation for '{name}' submitted!\n\n"
-            formatted += f" Molecule: {molecule}\n"
-            formatted += f" Job UUID: {result.get('uuid', 'N/A')}\n"
-            formatted += f" Status: {result.get('status', 'Submitted')}\n"
-        
-        return formatted
-        
-    except Exception as e:
-        error_response = {
-            "error": f"pKa calculation failed: {str(e)}",
-            "name": name,
-            "molecule": molecule
-        }
-        return str(error_response)
-
-
-def test_rowan_pka():
-    """Test the rowan_pka function."""
-    try:
-        # Test with minimal parameters
-        result = rowan_pka(
-            name="test_pka_water",
-            molecule="O"
-        )
-        print("✅ pKa test successful!")
-        print(f"Result: {result}")
-        return True
-    except Exception as e:
-        print(f"pKa test failed: {e}")
-        return False
-
-
-if __name__ == "__main__":
-    test_rowan_pka()