rowan-mcp 0.1.0__py3-none-any.whl

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  1. rowan_mcp/__init__.py +14 -0
  2. rowan_mcp/__main__.py +14 -0
  3. rowan_mcp/functions/admet.py +94 -0
  4. rowan_mcp/functions/bde.py +113 -0
  5. rowan_mcp/functions/calculation_retrieve.py +89 -0
  6. rowan_mcp/functions/conformers.py +135 -0
  7. rowan_mcp/functions/descriptors.py +92 -0
  8. rowan_mcp/functions/docking.py +340 -0
  9. rowan_mcp/functions/docking_enhanced.py +174 -0
  10. rowan_mcp/functions/electronic_properties.py +263 -0
  11. rowan_mcp/functions/folder_management.py +137 -0
  12. rowan_mcp/functions/fukui.py +355 -0
  13. rowan_mcp/functions/hydrogen_bond_basicity.py +94 -0
  14. rowan_mcp/functions/irc.py +125 -0
  15. rowan_mcp/functions/macropka.py +195 -0
  16. rowan_mcp/functions/molecular_converter.py +423 -0
  17. rowan_mcp/functions/molecular_dynamics.py +191 -0
  18. rowan_mcp/functions/molecule_cache.db +0 -0
  19. rowan_mcp/functions/molecule_lookup.py +446 -0
  20. rowan_mcp/functions/multistage_opt.py +171 -0
  21. rowan_mcp/functions/pdb_handler.py +200 -0
  22. rowan_mcp/functions/pka.py +137 -0
  23. rowan_mcp/functions/redox_potential.py +352 -0
  24. rowan_mcp/functions/scan.py +536 -0
  25. rowan_mcp/functions/scan_analyzer.py +347 -0
  26. rowan_mcp/functions/solubility.py +277 -0
  27. rowan_mcp/functions/spin_states.py +747 -0
  28. rowan_mcp/functions/system_management.py +368 -0
  29. rowan_mcp/functions/tautomers.py +91 -0
  30. rowan_mcp/functions/workflow_management.py +422 -0
  31. rowan_mcp/server.py +169 -0
  32. rowan_mcp-0.1.0.dist-info/METADATA +216 -0
  33. rowan_mcp-0.1.0.dist-info/RECORD +35 -0
  34. rowan_mcp-0.1.0.dist-info/WHEEL +4 -0
  35. rowan_mcp-0.1.0.dist-info/entry_points.txt +2 -0
@@ -0,0 +1,422 @@
1
+ """
2
+ Rowan workflow management functions for MCP tool integration.
3
+ """
4
+
5
+ from typing import Optional, Dict, Any, Union, List, Literal
6
+ import rowan
7
+
8
+ def safe_get_attr(obj, attr: str, default=None):
9
+ """Safely get an attribute from an object, returning default if it doesn't exist."""
10
+ try:
11
+ return getattr(obj, attr, default)
12
+ except (AttributeError, TypeError):
13
+ return default
14
+
15
+ def rowan_workflow_management(
16
+ action: Literal['create', 'retrieve', 'update', 'stop', 'status', 'is_finished', 'delete', 'list'],
17
+ workflow_uuid: Optional[str] = None,
18
+ name: Optional[str] = None,
19
+ workflow_type: Optional[str] = None,
20
+ initial_molecule: Optional[str] = None,
21
+ parent_uuid: Optional[str] = None,
22
+ notes: Optional[str] = None,
23
+ starred: Optional[bool] = None,
24
+ public: Optional[bool] = None,
25
+ email_when_complete: Optional[bool] = None,
26
+ workflow_data: Optional[Dict[str, Any]] = None,
27
+ name_contains: Optional[str] = None,
28
+ object_status: Optional[int] = None,
29
+ object_type: Optional[str] = None,
30
+ page: int = 0,
31
+ size: int = 50
32
+ ) -> str:
33
+ """Unified workflow management tool for all workflow operations. Available actions: create, retrieve, update, stop, status, is_finished, delete, list.
34
+
35
+ **Available Actions:**
36
+ - **create**: Create a new workflow (requires: name, workflow_type, initial_molecule)
37
+ - **retrieve**: retrieve workflow details (requires: workflow_uuid)
38
+ - **update**: Update workflow properties (requires: workflow_uuid, optional: name, parent_uuid, notes, starred, public, email_when_complete)
39
+ - **stop**: Stop a running workflow (requires: workflow_uuid)
40
+ - **status**: Check workflow status (requires: workflow_uuid)
41
+ - **is_finished**: Check if workflow is finished (requires: workflow_uuid)
42
+ - **delete**: Delete a workflow (requires: workflow_uuid)
43
+ - **list**: List workflows with filters (optional: name_contains, parent_uuid, starred, public, object_status, object_type, page, size)
44
+
45
+ Args:
46
+ action: Action to perform - must be one of: 'create', 'retrieve', 'update', 'stop', 'status', 'is_finished', 'delete', 'list'
47
+ workflow_uuid: UUID of the workflow (required for retrieve, update, stop, status, is_finished, delete)
48
+ name: Workflow name (required for create, optional for update)
49
+ workflow_type: Type of workflow (required for create)
50
+ initial_molecule: Initial molecule SMILES (required for create)
51
+ parent_uuid: Parent folder UUID (optional for create/update)
52
+ notes: Workflow notes (optional for create/update)
53
+ starred: Star the workflow (optional for create/update)
54
+ public: Make workflow public (optional for create/update)
55
+ email_when_complete: Email when complete (optional for create/update)
56
+ workflow_data: Additional workflow data (optional for create)
57
+ name_contains: Filter by name containing text (optional for list)
58
+ object_status: Filter by status (0=queued, 1=running, 2=completed, 3=failed, 4=stopped, optional for list)
59
+ object_type: Filter by workflow type (optional for list)
60
+ page: Page number for pagination (default: 1, for list)
61
+ size: Results per page (default: 50, for list)
62
+
63
+ Returns:
64
+ Results of the workflow operation
65
+ """
66
+
67
+ action = action.lower()
68
+
69
+ try:
70
+ if action == "create":
71
+ if not all([name, workflow_type, initial_molecule]):
72
+ return " Error: 'name', 'workflow_type', and 'initial_molecule' are required for creating a workflow"
73
+
74
+ # Validate workflow type
75
+ VALID_WORKFLOWS = {
76
+ "admet", "basic_calculation", "conformer_search", "descriptors",
77
+ "docking", "electronic_properties", "fukui",
78
+ "irc", "molecular_dynamics", "multistage_opt", "pka", "redox_potential",
79
+ "scan", "solubility", "spin_states", "tautomers"
80
+ }
81
+
82
+ if workflow_type not in VALID_WORKFLOWS:
83
+ error_msg = f" Invalid workflow_type '{workflow_type}'.\n\n"
84
+ error_msg += " **Available Rowan Workflow Types:**\n"
85
+ error_msg += f"{', '.join(sorted(VALID_WORKFLOWS))}"
86
+ return error_msg
87
+
88
+ workflow = rowan.Workflow.create(
89
+ name=name,
90
+ workflow_type=workflow_type,
91
+ initial_molecule=initial_molecule,
92
+ parent_uuid=parent_uuid,
93
+ notes=notes or "",
94
+ starred=starred or False,
95
+ public=public or False,
96
+ email_when_complete=email_when_complete or False,
97
+ workflow_data=workflow_data or {}
98
+ )
99
+
100
+ formatted = f" Workflow '{name}' created successfully!\n\n"
101
+ formatted += f" UUID: {safe_get_attr(workflow, 'uuid', 'N/A')}\n"
102
+ formatted += f" Type: {workflow_type}\n"
103
+ formatted += f" Status: {safe_get_attr(workflow, 'object_status', 'Unknown')}\n"
104
+ formatted += f" Created: {safe_get_attr(workflow, 'created_at', 'N/A')}\n"
105
+ return formatted
106
+
107
+ elif action == "retrieve":
108
+ if not workflow_uuid:
109
+ return " Error: 'workflow_uuid' is required for retrieving a workflow"
110
+
111
+ try:
112
+ workflow = rowan.Workflow.retrieve(uuid=workflow_uuid)
113
+ except Exception as e:
114
+ return f" Error retrieving workflow: {str(e)}"
115
+
116
+ # Handle workflow as dictionary (which is what Rowan API returns)
117
+ def safe_get_dict_value(data, key, default='N/A'):
118
+ """Safely get a value from a dictionary."""
119
+ if isinstance(data, dict):
120
+ return data.get(key, default)
121
+ return safe_get_attr(data, key, default)
122
+
123
+ # Get status and interpret it
124
+ status = safe_get_dict_value(workflow, 'object_status', 'Unknown')
125
+ status_names = {
126
+ 0: "Queued",
127
+ 1: "Running",
128
+ 2: "Completed",
129
+ 3: "Failed",
130
+ 4: "Stopped",
131
+ 5: "Awaiting Queue"
132
+ }
133
+ status_name = status_names.get(status, f"Unknown ({status})")
134
+
135
+ formatted = f" Workflow Details:\n\n"
136
+ formatted += f" Name: {safe_get_dict_value(workflow, 'name', 'N/A')}\n"
137
+ formatted += f" UUID: {safe_get_dict_value(workflow, 'uuid', 'N/A')}\n"
138
+ formatted += f" Type: {safe_get_dict_value(workflow, 'object_type', 'N/A')}\n"
139
+ formatted += f" Status: {status_name} ({status})\n"
140
+ formatted += f" Parent: {safe_get_dict_value(workflow, 'parent_uuid', 'Root')}\n"
141
+ formatted += f" Starred: {'Yes' if safe_get_dict_value(workflow, 'starred', False) else 'No'}\n"
142
+ formatted += f" Public: {'Yes' if safe_get_dict_value(workflow, 'public', False) else 'No'}\n"
143
+ formatted += f" Created: {safe_get_dict_value(workflow, 'created_at', 'N/A')}\n"
144
+ formatted += f" Elapsed: {safe_get_dict_value(workflow, 'elapsed', 0):.2f}s\n"
145
+ formatted += f" Credits: {safe_get_dict_value(workflow, 'credits_charged', 0)}\n"
146
+ formatted += f" Notes: {safe_get_dict_value(workflow, 'notes', 'None')}\n\n"
147
+
148
+ # If workflow is completed (status 2), extract and show results
149
+ if status == 2:
150
+ formatted += f" **Workflow Completed Successfully!**\n\n"
151
+
152
+ # Show basic completion details
153
+ credits_charged = safe_get_dict_value(workflow, 'credits_charged', 0)
154
+ elapsed_time = safe_get_dict_value(workflow, 'elapsed', 0)
155
+ if credits_charged or elapsed_time:
156
+ formatted += f" Workflow used {credits_charged} credits and ran for {elapsed_time:.2f}s\n\n"
157
+
158
+ # Debug: Show all available keys in the workflow dictionary
159
+ if isinstance(workflow, dict):
160
+ workflow_keys = list(workflow.keys())
161
+ formatted += f" **Debug - Available Workflow Keys:**\n"
162
+ formatted += f" {', '.join(workflow_keys)}\n\n"
163
+ else:
164
+ # Fallback for object-based workflows
165
+ workflow_attrs = []
166
+ for attr in dir(workflow):
167
+ if not attr.startswith('_'):
168
+ try:
169
+ value = getattr(workflow, attr)
170
+ if not callable(value):
171
+ workflow_attrs.append(attr)
172
+ except:
173
+ pass
174
+ formatted += f" **Debug - Available Workflow Attributes:**\n"
175
+ formatted += f" {', '.join(workflow_attrs)}\n\n"
176
+
177
+ # Extract actual results from object_data
178
+ object_data = safe_get_dict_value(workflow, 'object_data', {})
179
+ workflow_type = safe_get_dict_value(workflow, 'object_type', '')
180
+
181
+ formatted += f" **Results Analysis:**\n"
182
+ formatted += f" Workflow Type: {workflow_type}\n"
183
+ formatted += f" Object Data Present: {'Yes' if object_data else 'No'}\n"
184
+
185
+ if object_data:
186
+ formatted += f" Object Data Keys: {list(object_data.keys()) if isinstance(object_data, dict) else 'Not a dictionary'}\n\n"
187
+ formatted += extract_workflow_results(workflow_type, object_data)
188
+ else:
189
+ formatted += f" **No results data found in workflow object_data**\n"
190
+ formatted += f" This could mean:\n"
191
+ formatted += f" • The workflow completed but didn't generate data\n"
192
+ formatted += f" • The results are stored in a different attribute\n"
193
+ formatted += f" • There was an issue with the workflow execution\n"
194
+
195
+ elif status == 1: # Running
196
+ formatted += f" **Workflow is currently running...**\n"
197
+ formatted += f" Check back later or use `rowan_workflow_management(action='status', workflow_uuid='{workflow_uuid}')` for updates\n"
198
+ elif status == 0: # Queued
199
+ formatted += f" **Workflow is queued and waiting to start**\n"
200
+ formatted += f" Use `rowan_workflow_management(action='status', workflow_uuid='{workflow_uuid}')` to check progress\n"
201
+ elif status == 3: # Failed
202
+ formatted += f" **Workflow failed**\n"
203
+ formatted += f" Check the workflow details in the Rowan web interface for error messages\n"
204
+ elif status == 4: # Stopped
205
+ formatted += f" **Workflow was stopped**\n"
206
+
207
+ return formatted
208
+
209
+ elif action == "update":
210
+ if not workflow_uuid:
211
+ return " Error: 'workflow_uuid' is required for updating a workflow"
212
+
213
+ # Build update parameters according to Rowan API docs
214
+ update_params = {'uuid': workflow_uuid}
215
+ updates_made = []
216
+
217
+ if name is not None:
218
+ update_params['name'] = name
219
+ updates_made.append(f"name: {name}")
220
+ if parent_uuid is not None:
221
+ update_params['parent_uuid'] = parent_uuid
222
+ updates_made.append(f"parent_uuid: {parent_uuid}")
223
+ if notes is not None:
224
+ update_params['notes'] = notes
225
+ updates_made.append(f"notes: {notes}")
226
+ if starred is not None:
227
+ update_params['starred'] = starred
228
+ updates_made.append(f"starred: {starred}")
229
+ if public is not None:
230
+ update_params['public'] = public
231
+ updates_made.append(f"public: {public}")
232
+ if email_when_complete is not None:
233
+ update_params['email_when_complete'] = email_when_complete
234
+ updates_made.append(f"email_when_complete: {email_when_complete}")
235
+
236
+ if len(update_params) == 1: # Only UUID provided
237
+ return " Error: At least one field must be provided for updating (name, parent_uuid, notes, starred, public, email_when_complete)"
238
+
239
+ # Call Rowan API with correct parameter structure
240
+ workflow = rowan.Workflow.update(**update_params)
241
+
242
+ # Format response using the returned workflow object
243
+ formatted = f" Workflow updated successfully!\n\n"
244
+ formatted += f" UUID: {safe_get_attr(workflow, 'uuid', workflow_uuid)}\n"
245
+ formatted += f" Name: {safe_get_attr(workflow, 'name', 'N/A')}\n"
246
+ formatted += f" Type: {safe_get_attr(workflow, 'object_type', 'N/A')}\n"
247
+ formatted += f" Parent: {safe_get_attr(workflow, 'parent_uuid', 'Root')}\n"
248
+ formatted += f" Starred: {'Yes' if safe_get_attr(workflow, 'starred', False) else 'No'}\n"
249
+ formatted += f" Public: {'Yes' if safe_get_attr(workflow, 'public', False) else 'No'}\n"
250
+ formatted += f" Email on Complete: {'Yes' if safe_get_attr(workflow, 'email_when_complete', False) else 'No'}\n"
251
+ formatted += f" Notes: {safe_get_attr(workflow, 'notes', 'None')}\n\n"
252
+
253
+ formatted += f" **Updates Applied:**\n"
254
+ for update in updates_made:
255
+ formatted += f"• {update}\n"
256
+
257
+ return formatted
258
+
259
+ elif action in ["stop", "status", "is_finished"]:
260
+ if not workflow_uuid:
261
+ return f" Error: 'workflow_uuid' is required for {action} action"
262
+
263
+ if action == "stop":
264
+ result = rowan.Workflow.stop(uuid=workflow_uuid)
265
+ return f" Workflow stop request submitted. Result: {result}"
266
+ elif action == "status":
267
+ workflow = rowan.Workflow.retrieve(uuid=workflow_uuid)
268
+
269
+ # Handle workflow as dictionary
270
+ def safe_get_dict_value(data, key, default='N/A'):
271
+ if isinstance(data, dict):
272
+ return data.get(key, default)
273
+ return safe_get_attr(data, key, default)
274
+
275
+ status = safe_get_dict_value(workflow, 'object_status', 'Unknown')
276
+ status_names = {
277
+ 0: "Queued",
278
+ 1: "Running",
279
+ 2: "Completed",
280
+ 3: "Failed",
281
+ 4: "Stopped",
282
+ 5: "Awaiting Queue"
283
+ }
284
+ status_name = status_names.get(status, f"Unknown ({status})")
285
+
286
+ formatted = f" **Workflow Status**: {status_name} ({status})\n"
287
+ formatted += f" UUID: {workflow_uuid}\n"
288
+ formatted += f" Name: {safe_get_dict_value(workflow, 'name', 'N/A')}\n"
289
+ formatted += f" Elapsed: {safe_get_dict_value(workflow, 'elapsed', 0):.2f}s\n"
290
+
291
+ if status == 2:
292
+ formatted += f" **Completed successfully!** Use 'retrieve' action to get results.\n"
293
+ elif status == 1:
294
+ formatted += f" **Currently running...** Check back later for results.\n"
295
+ elif status == 0:
296
+ formatted += f" **Queued and waiting to start**\n"
297
+ elif status == 3:
298
+ formatted += f" **Failed** - Check workflow details for error information.\n"
299
+ elif status == 4:
300
+ formatted += f" **Stopped**\n"
301
+
302
+ return formatted
303
+ elif action == "is_finished":
304
+ workflow = rowan.Workflow.retrieve(uuid=workflow_uuid)
305
+
306
+ # Handle workflow as dictionary
307
+ def safe_get_dict_value(data, key, default='N/A'):
308
+ if isinstance(data, dict):
309
+ return data.get(key, default)
310
+ return safe_get_attr(data, key, default)
311
+
312
+ status = safe_get_dict_value(workflow, 'object_status', 'Unknown')
313
+ is_finished = status in [2, 3, 4] # Completed, Failed, or Stopped
314
+
315
+ formatted = f" **Workflow Finished Check**\n"
316
+ formatted += f" UUID: {workflow_uuid}\n"
317
+ formatted += f" Status: {status}\n"
318
+ formatted += f" Finished: {'Yes' if is_finished else 'No'}\n"
319
+
320
+ if is_finished:
321
+ if status == 2:
322
+ formatted += f" Use 'retrieve' action to get results\n"
323
+ elif status == 3:
324
+ formatted += f" Workflow failed - check details for error info\n"
325
+ elif status == 4:
326
+ formatted += f" Workflow was stopped\n"
327
+ else:
328
+ formatted += f" Workflow is still {['queued', 'running'][status] if status in [0, 1] else 'in progress'}\n"
329
+
330
+ return formatted
331
+
332
+ elif action == "delete":
333
+ if not workflow_uuid:
334
+ return " Error: 'workflow_uuid' is required for deleting a workflow"
335
+
336
+ result = rowan.Workflow.delete(uuid=workflow_uuid)
337
+ return f" Workflow deletion request submitted. Result: {result}"
338
+
339
+ elif action == "list":
340
+ # Build filters
341
+ filters = {
342
+ 'page': page,
343
+ 'size': min(size * 5, 250) # Get more workflows to sort properly, cap at 250
344
+ }
345
+
346
+ if name_contains:
347
+ filters['name_contains'] = name_contains
348
+ if parent_uuid:
349
+ filters['parent_uuid'] = parent_uuid
350
+ if starred is not None:
351
+ filters['starred'] = starred
352
+ if public is not None:
353
+ filters['public'] = public
354
+ if object_status is not None:
355
+ filters['object_status'] = object_status
356
+ if object_type:
357
+ filters['object_type'] = object_type
358
+
359
+ workflows = rowan.Workflow.list(**filters)
360
+
361
+ # Sort workflows by created_at in descending order (most recent first)
362
+ if 'workflows' in workflows and workflows['workflows']:
363
+ from datetime import datetime
364
+
365
+ def parse_date(date_str):
366
+ try:
367
+ return datetime.fromisoformat(date_str.replace('Z', '+00:00'))
368
+ except:
369
+ return datetime.min
370
+
371
+ sorted_workflows = sorted(
372
+ workflows['workflows'],
373
+ key=lambda w: parse_date(w.get('created_at', '')),
374
+ reverse=True
375
+ )
376
+
377
+ # Remove object_logfile from each workflow and return only the requested number
378
+ cleaned_workflows = []
379
+ for workflow in sorted_workflows[:size]:
380
+ cleaned_workflow = {k: v for k, v in workflow.items() if k != 'object_logfile'}
381
+ cleaned_workflows.append(cleaned_workflow)
382
+
383
+ workflows['workflows'] = cleaned_workflows
384
+
385
+ return workflows
386
+
387
+ else:
388
+ return f" Error: Unknown action '{action}'. Available actions: create, retrieve, update, stop, status, is_finished, delete, list"
389
+
390
+ except Exception as e:
391
+ return f" Error in workflow management: {str(e)}"
392
+
393
+ def extract_workflow_results(workflow_type: str, object_data: Dict[str, Any]) -> str:
394
+ """Extract and format workflow results - simple raw data display."""
395
+
396
+ formatted = f" **{workflow_type.replace('_', ' ').title()} Results:**\n\n"
397
+
398
+ import json
399
+ try:
400
+ # Pretty print the object_data as JSON
401
+ formatted += f"```json\n{json.dumps(object_data, indent=2, default=str)}\n```\n"
402
+ except Exception as e:
403
+ # Fallback if JSON serialization fails
404
+ formatted += f"Raw object_data:\n{str(object_data)}\n"
405
+ formatted += f"(JSON serialization failed: {e})\n"
406
+
407
+ return formatted
408
+
409
+ def test_rowan_workflow_management():
410
+ """Test the workflow management function."""
411
+ try:
412
+ # Test list action
413
+ result = rowan_workflow_management("list", size=5)
414
+ print(" Workflow management test successful!")
415
+ print(f"Sample result: {result[:200]}...")
416
+ return True
417
+ except Exception as e:
418
+ print(f" Workflow management test failed: {e}")
419
+ return False
420
+
421
+ if __name__ == "__main__":
422
+ test_rowan_workflow_management()
rowan_mcp/server.py ADDED
@@ -0,0 +1,169 @@
1
+ """
2
+ Rowan MCP Server Implementation using FastMCP
3
+
4
+ This module implements the Model Context Protocol server for Rowan's
5
+ computational chemistry platform using the FastMCP framework.
6
+ Supports both STDIO and HTTP transports.
7
+ """
8
+
9
+ import os
10
+ import sys
11
+ import time
12
+ import traceback
13
+ from typing import Any, Dict, List, Optional, Literal, Union
14
+ from enum import Enum
15
+
16
+ from fastmcp import FastMCP
17
+ from pydantic import BaseModel, Field
18
+ from stjames import Molecule
19
+
20
+ # Import functions from functions module
21
+ from .functions.scan import rowan_scan as scan_function
22
+ from .functions.scan_analyzer import rowan_scan_analyzer as scan_analyzer_function
23
+ from .functions.admet import rowan_admet as admet_function
24
+
25
+ from .functions.multistage_opt import rowan_multistage_opt as multistage_opt_function
26
+ from .functions.descriptors import rowan_descriptors as descriptors_function
27
+ from .functions.tautomers import rowan_tautomers as tautomers_function
28
+
29
+ from .functions.redox_potential import rowan_redox_potential as redox_potential_function
30
+ from .functions.conformers import rowan_conformers as conformers_function
31
+ from .functions.electronic_properties import rowan_electronic_properties as electronic_properties_function
32
+ from .functions.fukui import rowan_fukui as fukui_function
33
+ from .functions.spin_states import rowan_spin_states as spin_states_function
34
+ from .functions.solubility import rowan_solubility as solubility_function
35
+ from .functions.molecular_dynamics import rowan_molecular_dynamics as molecular_dynamics_function
36
+ from .functions.irc import rowan_irc as irc_function
37
+ from .functions.docking import rowan_docking as docking_function, rowan_docking_pdb_id as docking_pdb_id_function
38
+ from .functions.docking_enhanced import rowan_docking_enhanced as docking_enhanced_function
39
+ from .functions.workflow_management import rowan_workflow_management as workflow_management_function
40
+ # from .functions.calculation_retrieve import rowan_calculation_retrieve as calculation_retrieve_function
41
+ from .functions.pka import rowan_pka as pka_function
42
+ from .functions.macropka import rowan_macropka as macropka_function
43
+ from .functions.hydrogen_bond_basicity import rowan_hydrogen_bond_basicity as hydrogen_bond_basicity_function
44
+ from .functions.bde import rowan_bde as bde_function
45
+ from .functions.folder_management import rowan_folder_management as folder_management_function
46
+ from .functions.system_management import rowan_system_management as system_management_function
47
+
48
+ # Import molecule lookup from functions
49
+ from .functions.molecule_lookup import rowan_molecule_lookup as molecule_lookup_function
50
+
51
+ try:
52
+ import rowan
53
+ except ImportError:
54
+ rowan = None
55
+
56
+ try:
57
+ from dotenv import load_dotenv
58
+ load_dotenv() # Load .env file if available
59
+ except ImportError:
60
+ pass # dotenv not required, but helpful if available
61
+
62
+ # Initialize FastMCP server
63
+ mcp = FastMCP("Rowan MCP Server")
64
+
65
+ # Register imported functions as MCP tools
66
+ rowan_scan = mcp.tool()(scan_function)
67
+ rowan_scan_analyzer = mcp.tool()(scan_analyzer_function)
68
+ rowan_admet = mcp.tool()(admet_function)
69
+
70
+ rowan_multistage_opt = mcp.tool()(multistage_opt_function)
71
+ rowan_descriptors = mcp.tool()(descriptors_function)
72
+ rowan_tautomers = mcp.tool()(tautomers_function)
73
+
74
+ rowan_redox_potential = mcp.tool()(redox_potential_function)
75
+ rowan_conformers = mcp.tool()(conformers_function)
76
+ rowan_electronic_properties = mcp.tool()(electronic_properties_function)
77
+ rowan_fukui = mcp.tool()(fukui_function)
78
+ rowan_spin_states = mcp.tool()(spin_states_function)
79
+ rowan_solubility = mcp.tool()(solubility_function)
80
+ rowan_molecular_dynamics = mcp.tool()(molecular_dynamics_function)
81
+ rowan_irc = mcp.tool()(irc_function)
82
+ rowan_docking = mcp.tool()(docking_function)
83
+ rowan_docking_pdb_id = mcp.tool()(docking_pdb_id_function)
84
+ rowan_docking_enhanced = mcp.tool()(docking_enhanced_function)
85
+ rowan_workflow_management = mcp.tool()(workflow_management_function)
86
+ # rowan_calculation_retrieve = mcp.tool()(calculation_retrieve_function)
87
+ rowan_molecule_lookup = mcp.tool()(molecule_lookup_function)
88
+ rowan_pka = mcp.tool()(pka_function)
89
+ rowan_macropka = mcp.tool()(macropka_function)
90
+ rowan_hydrogen_bond_basicity = mcp.tool()(hydrogen_bond_basicity_function)
91
+ rowan_bde = mcp.tool()(bde_function)
92
+ rowan_folder_management = mcp.tool()(folder_management_function)
93
+ rowan_system_management = mcp.tool()(system_management_function)
94
+
95
+ # Setup API key
96
+ api_key = os.getenv("ROWAN_API_KEY")
97
+ if not api_key:
98
+ raise ValueError(
99
+ "ROWAN_API_KEY environment variable is required. "
100
+ "Get your API key from https://labs.rowansci.com"
101
+ )
102
+
103
+ if rowan is None:
104
+ raise ImportError(
105
+ "rowan-python package is required. Install with: pip install rowan-python"
106
+ )
107
+
108
+ rowan.api_key = api_key
109
+
110
+ def main() -> None:
111
+ """Main entry point for the MCP server."""
112
+ try:
113
+ # Check for transport mode from command line args or environment
114
+ transport_mode = os.getenv("ROWAN_MCP_TRANSPORT", "stdio").lower()
115
+
116
+ # Allow override from command line
117
+ if len(sys.argv) > 1:
118
+ if sys.argv[1] == "--http":
119
+ transport_mode = "http"
120
+ elif sys.argv[1] == "--stdio":
121
+ transport_mode = "stdio"
122
+ elif sys.argv[1] == "--help":
123
+ print("Rowan MCP Server")
124
+ print("Usage:")
125
+ print(" rowan-mcp # Default STDIO transport")
126
+ print(" rowan-mcp --stdio # STDIO transport")
127
+ print(" rowan-mcp --http # HTTP/SSE transport")
128
+ print("")
129
+ print("Development usage:")
130
+ print(" python -m rowan_mcp # Default STDIO transport")
131
+ print(" python -m rowan_mcp --stdio # STDIO transport")
132
+ print(" python -m rowan_mcp --http # HTTP/SSE transport")
133
+ print("")
134
+ print("Environment variables:")
135
+ print(" ROWAN_API_KEY # Required: Your Rowan API key")
136
+ print(" ROWAN_MCP_TRANSPORT # Optional: 'stdio' or 'http' (default: stdio)")
137
+ print(" ROWAN_MCP_HOST # Optional: HTTP host (default: 127.0.0.1)")
138
+ print(" ROWAN_MCP_PORT # Optional: HTTP port (default: 6276)")
139
+ print("")
140
+ print("HTTP/SSE mode endpoint: http://host:port/sse")
141
+ return
142
+
143
+ if transport_mode == "http":
144
+ host = os.getenv("ROWAN_MCP_HOST", "127.0.0.1")
145
+ port = int(os.getenv("ROWAN_MCP_PORT", "6276"))
146
+
147
+ print("šŸš€ Starting Rowan MCP Server (HTTP/SSE mode)")
148
+ print(f"šŸ“” Server will be available at: http://{host}:{port}/sse")
149
+ print(f"šŸ”‘ API Key loaded: {'āœ“' if api_key else 'āœ—'}")
150
+ print(f"šŸ› ļø Available tools: {len([attr for attr in dir() if attr.startswith('rowan_')])}")
151
+ print("šŸ”— Connect your MCP client to this endpoint!")
152
+ print("\nPress Ctrl+C to stop the server")
153
+
154
+ mcp.run(transport="sse", host=host, port=port)
155
+ else:
156
+ print("šŸš€ Starting Rowan MCP Server (STDIO mode)")
157
+ print(f"šŸ”‘ API Key loaded: {'āœ“' if api_key else 'āœ—'}")
158
+ print(f"šŸ› ļø Available tools: {len([attr for attr in dir() if attr.startswith('rowan_')])}")
159
+
160
+ mcp.run() # Default STDIO transport
161
+
162
+ except KeyboardInterrupt:
163
+ print("\nšŸ‘‹ Server shutdown requested by user")
164
+ except Exception as e:
165
+ print(f"āŒ Server error: {e}")
166
+ traceback.print_exc()
167
+
168
+ if __name__ == "__main__":
169
+ main()