"""
Rowan MCP Server Implementation using FastMCP
"""
import os
import sys
from fastmcp import FastMCP
# Import v2 API functions
from .functions_v2.submit_basic_calculation_workflow import submit_basic_calculation_workflow
from .functions_v2.submit_conformer_search_workflow import submit_conformer_search_workflow
from .functions_v2.submit_solubility_workflow import submit_solubility_workflow
from .functions_v2.submit_pka_workflow import submit_pka_workflow
from .functions_v2.submit_redox_potential_workflow import submit_redox_potential_workflow
from .functions_v2.submit_fukui_workflow import submit_fukui_workflow
from .functions_v2.submit_tautomer_search_workflow import submit_tautomer_search_workflow
from .functions_v2.submit_descriptors_workflow import submit_descriptors_workflow
from .functions_v2.submit_scan_workflow import submit_scan_workflow
from .functions_v2.submit_irc_workflow import submit_irc_workflow
from .functions_v2.submit_protein_cofolding_workflow import submit_protein_cofolding_workflow
from .functions_v2.submit_docking_workflow import submit_docking_workflow
from .functions_v2.submit_macropka_workflow import submit_macropka_workflow
# Import new v2.1.9 workflow functions
from .functions_v2.submit_strain_workflow import submit_strain_workflow
# from .functions_v2.submit_nmr_workflow import submit_nmr_workflow # Commented out - requires subscription upgrade
from .functions_v2.submit_ion_mobility_workflow import submit_ion_mobility_workflow
from .functions_v2.submit_double_ended_ts_search_workflow import submit_double_ended_ts_search_workflow
from .functions_v2.submit_pose_analysis_md_workflow import submit_pose_analysis_md_workflow
from .functions_v2.submit_batch_docking_workflow import submit_batch_docking_workflow
from .functions_v2.submit_msa_workflow import submit_msa_workflow
from .functions_v2.submit_batch_workflow import batch_submit_workflow
# Import generic-access workflow functions
from .functions_v2.submit_admet_workflow import submit_admet_workflow
# from .functions_v2.submit_bde_workflow import submit_bde_workflow # Commented out - tricky return structure
from .functions_v2.submit_conformers_workflow import submit_conformers_workflow
# from .functions_v2.submit_electronic_properties_workflow import submit_electronic_properties_workflow # Commented out - returns ~100MB data, needs visualization
from .functions_v2.submit_hydrogen_bond_basicity_workflow import submit_hydrogen_bond_basicity_workflow
# from .functions_v2.submit_molecular_dynamics_workflow import submit_molecular_dynamics_workflow # Commented out - workflow in beta
from .functions_v2.submit_multistage_opt_workflow import submit_multistage_opt_workflow
from .functions_v2.submit_spin_states_workflow import submit_spin_states_workflow
# Import molecule lookup functions
from .functions_v2.molecule_lookup import (
molecule_lookup,
batch_molecule_lookup,
validate_smiles
)
# Import workflow management functions
from .functions_v2.workflow_management_v2 import (
workflow_wait_for_result,
workflow_stop,
workflow_delete,
retrieve_workflow,
retrieve_calculation_molecules,
list_workflows,
workflow_update,
workflow_delete_data
)
# Import protein management functions
from .functions_v2.protein_management import (
create_protein_from_pdb_id,
retrieve_protein,
list_proteins,
upload_protein,
delete_protein,
sanitize_protein
)
try:
from dotenv import load_dotenv
load_dotenv()
except ImportError:
pass
# Initialize FastMCP server
mcp = FastMCP("Rowan MCP Server")
# Register v2 API tools
mcp.tool()(submit_basic_calculation_workflow)
mcp.tool()(submit_conformer_search_workflow)
mcp.tool()(submit_solubility_workflow)
mcp.tool()(submit_pka_workflow)
mcp.tool()(submit_redox_potential_workflow)
mcp.tool()(submit_fukui_workflow)
mcp.tool()(submit_tautomer_search_workflow)
mcp.tool()(submit_descriptors_workflow)
mcp.tool()(submit_scan_workflow)
mcp.tool()(submit_irc_workflow)
mcp.tool()(submit_protein_cofolding_workflow)
mcp.tool()(submit_docking_workflow)
mcp.tool()(submit_macropka_workflow)
# Register new v2.1.9 workflow tools
mcp.tool()(submit_strain_workflow)
# mcp.tool()(submit_nmr_workflow) # Commented out - requires subscription upgrade
mcp.tool()(submit_ion_mobility_workflow)
mcp.tool()(submit_double_ended_ts_search_workflow)
mcp.tool()(submit_pose_analysis_md_workflow)
mcp.tool()(submit_batch_docking_workflow)
mcp.tool()(submit_msa_workflow)
mcp.tool()(batch_submit_workflow)
# Register generic-access workflow tools
mcp.tool()(submit_admet_workflow)
# mcp.tool()(submit_bde_workflow) # Commented out - tricky return structure
mcp.tool()(submit_conformers_workflow)
# mcp.tool()(submit_electronic_properties_workflow) # Commented out - returns ~100MB data, needs visualization
mcp.tool()(submit_hydrogen_bond_basicity_workflow)
# mcp.tool()(submit_molecular_dynamics_workflow) # Commented out - workflow in beta
mcp.tool()(submit_multistage_opt_workflow)
mcp.tool()(submit_spin_states_workflow)
# Register molecule lookup tools
mcp.tool()(molecule_lookup)
mcp.tool()(batch_molecule_lookup)
mcp.tool()(validate_smiles)
# Register workflow management tools
# mcp.tool()(workflow_wait_for_result) # Removed - all tools should be non-blocking
mcp.tool()(workflow_stop)
mcp.tool()(workflow_delete)
mcp.tool()(retrieve_workflow) # THE single source of truth for workflow status & data
mcp.tool()(retrieve_calculation_molecules)
mcp.tool()(list_workflows)
mcp.tool()(workflow_update)
mcp.tool()(workflow_delete_data)
# Register protein management tools
mcp.tool()(create_protein_from_pdb_id)
mcp.tool()(retrieve_protein)
mcp.tool()(list_proteins)
mcp.tool()(upload_protein)
mcp.tool()(delete_protein)
mcp.tool()(sanitize_protein)
# Validate required configuration
if not os.getenv("ROWAN_API_KEY"):
raise ValueError(
"ROWAN_API_KEY environment variable is required. "
"Get your API key from https://labs.rowansci.com"
)
def main() -> None:
"""Main entry point for the MCP server."""
if len(sys.argv) > 1 and sys.argv[1] == "--help":
print("Rowan MCP Server", file=sys.stderr)
print("Usage: rowan-mcp [--transport=stdio|http] [--port=6276]", file=sys.stderr)
print("Environment variables:", file=sys.stderr)
print(" ROWAN_API_KEY # Required: Your Rowan API key", file=sys.stderr)
return
# Parse command line arguments
transport = "stdio"
port = 6276
for arg in sys.argv[1:]:
if arg.startswith("--transport="):
transport = arg.split("=")[1]
elif arg.startswith("--port="):
port = int(arg.split("=")[1])
# Check for environment variable override
if os.getenv("MCP_TRANSPORT"):
transport = os.getenv("MCP_TRANSPORT")
if os.getenv("MCP_PORT"):
port = int(os.getenv("MCP_PORT"))
if transport == "http":
print(f"Starting Rowan MCP Server with HTTP transport on port {port}", file=sys.stderr)
mcp.run(transport="http", host="localhost", port=port)
else:
print("Starting Rowan MCP Server with STDIO transport", file=sys.stderr)
mcp.run(transport="stdio")
if __name__ == "__main__":
main()
