rowan-mcp 1.0.1__py3-none-any.whl → 1.0.2__py3-none-any.whl

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/functions/pka.py

@@ -15,7 +15,7 @@ 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")
+        logger.info("Rowan API key configured")
     else:
         logger.error("No ROWAN_API_KEY found in environment")
 
@@ -39,7 +39,7 @@ def rowan_pka(
     
     Args:
         name: Name for the calculation
-        molecule: Molecule SMILES string or common name
+        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)
@@ -57,56 +57,7 @@ def rowan_pka(
             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
+        return str(result)
         
     except Exception as e:
         error_response = {
@@ -125,7 +76,7 @@ def test_rowan_pka():
             name="test_pka_water",
             molecule="O"
         )
-        print("✅ pKa test successful!")
+        print("pKa test successful")
         print(f"Result: {result}")
         return True
     except Exception as e:

{rowan_mcp-1.0.1.dist-info → rowan_mcp-1.0.2.dist-info}/METADATA

@@ -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.dist-info → rowan_mcp-1.0.2.dist-info}/RECORD

@@ -1,4 +1,4 @@
-rowan_mcp/__init__.py,sha256=P0K_WQJCQuyQtG4fNFto6Wutijtle32lG9sFB96cYiw,381
+rowan_mcp/__init__.py,sha256=VDEcimR-BO3hPSxH-0R-dDQBCR2AKvWllMBaiVV2Zfc,376
 rowan_mcp/__main__.py,sha256=I7wCpoCPLrCx_tWozFBtCtnoL65lmgDiZnEumj3vijM,388
 rowan_mcp/server.py,sha256=47MsJchxzqRVd4mFQXR81wYXBX8B8fFUkl7wDYB5uMs,7702
 rowan_mcp/functions/admet.py,sha256=m_RD7OJ8GDocEInHw4zOmk4tBf2mWBGTL3LVt-vo_mU,2438
@@ -19,7 +19,7 @@ rowan_mcp/functions/molecular_dynamics.py,sha256=yzA03LeFv8K59Cg1SAnavWwmodl4_KW
 rowan_mcp/functions/molecule_lookup.py,sha256=Ff3ARljNbLlGgSinREl6OFxoJ-HVXtbXPxy-r_6CMKs,1467
 rowan_mcp/functions/multistage_opt.py,sha256=lWwgXZgpXnWsjgonkA1toks4t01Cdxo822xmT2EOssM,6185
 rowan_mcp/functions/pdb_handler.py,sha256=EnhRqxStnke5kiSnDaWOzcJT8fAHW6VVIhTaH6ODkWE,6241
-rowan_mcp/functions/pka.py,sha256=EFGIFtq2HrtNzcU5-3-ncgmpiwIGnOE-vROjr_eC1Nk,5014
+rowan_mcp/functions/pka.py,sha256=9Ne2mBxX1wryyVJm-T66o6_KPfARHnab6sKqLXpt3oU,2335
 rowan_mcp/functions/redox_potential.py,sha256=NXU1sEkMqI-2-LD9qv7qaBhkmAvwU3dFGLQ988DG4cc,13114
 rowan_mcp/functions/scan.py,sha256=LWr6YKwCG3gv0ZtyCbPaJ81NlQyFTHFZ4WnXvSRxmVg,24235
 rowan_mcp/functions/scan_analyzer.py,sha256=vnAokCFOxYbv3Px3p9dEIxQXL7ot6UMjeUfMb_ZF6Ug,13479
@@ -28,7 +28,7 @@ rowan_mcp/functions/spin_states.py,sha256=NG7uJjTi_Fx-E4Qr7RzjNhfFmKlHfIGMD0Uhyo
 rowan_mcp/functions/system_management.py,sha256=UwdKD46FNEJh1zEPpvFW7-JBD6g8x-xSbmH7lrcubx0,20089
 rowan_mcp/functions/tautomers.py,sha256=oXFUpMgCVtXy2JnyCb8G04vYj_anJj4WThD26ZGOsZ0,2694
 rowan_mcp/functions/workflow_management.py,sha256=EqXRqj0EuJz7h2igqOHBpq23Qyo-KT9geWp39URacxw,21130
-rowan_mcp-1.0.1.dist-info/METADATA,sha256=LMlceF8ZjrMjgaJdx7sxCEskrF7E2jMBQsnCyOVFZl0,6262
-rowan_mcp-1.0.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-rowan_mcp-1.0.1.dist-info/entry_points.txt,sha256=QkmK3GHkTNA6gqyTIFrl2V2eVBm-VBdRAlDNsvi4Rl0,52
-rowan_mcp-1.0.1.dist-info/RECORD,,
+rowan_mcp-1.0.2.dist-info/METADATA,sha256=YnmsMhwW2K0VHeU30HuBNOV-vCKo1eoqGdBpw50XxtQ,6425
+rowan_mcp-1.0.2.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+rowan_mcp-1.0.2.dist-info/entry_points.txt,sha256=QkmK3GHkTNA6gqyTIFrl2V2eVBm-VBdRAlDNsvi4Rl0,52
+rowan_mcp-1.0.2.dist-info/RECORD,,