"""
Rowan v2 API: Macroscopic pKa Workflow
Calculate macroscopic pKa values - the pH at which all molecules in solution
are evenly split between two charge states, considering overall protonation equilibria.
"""
from typing import Annotated
import rowan
def submit_macropka_workflow(
initial_smiles: Annotated[str, "SMILES string of the molecule for macropKa calculation"],
min_pH: Annotated[int, "Minimum pH value for the calculation range"] = 0,
max_pH: Annotated[int, "Maximum pH value for the calculation range"] = 14,
min_charge: Annotated[int, "Minimum molecular charge to consider"] = -2,
max_charge: Annotated[int, "Maximum molecular charge to consider"] = 2,
compute_solvation_energy: Annotated[bool, "Whether to compute solvation energy corrections"] = False,
compute_aqueous_solubility: Annotated[bool, "Compute quantitative pH-dependent solubility. False (default, 5min): pKa+ionization only, sufficient for 'which pH' questions. True (40min): adds conformer search+solvation energies for absolute mg/mL values"] = False,
name: Annotated[str, "Workflow name for identification and tracking"] = "Macropka Workflow",
folder_uuid: Annotated[str, "UUID of folder to organize this workflow. Empty string uses default folder"] = "",
max_credits: Annotated[int, "Maximum credits to spend on this calculation. 0 for no limit"] = 0
):
"""Submit a Macroscopic pKa workflow using Rowan v2 API.
Calculates pKa values, microstate populations, and net charge across pH range.
PERFORMANCE: compute_aqueous_solubility=False is 8x faster (~5 min vs ~40 min).
Fast mode (False): pKa values, ionization states, isoelectric point. Sufficient
to determine which pH has highest/lowest solubility (ionization dominates).
Slow mode (True): Adds conformer search + solvation free energies for quantitative
solubility predictions (mg/mL). Only needed for absolute values or fold-changes.
Args:
initial_smiles: SMILES string
min_pH: Minimum pH (default: 0)
max_pH: Maximum pH (default: 14)
min_charge: Minimum charge (default: -2)
max_charge: Maximum charge (default: 2)
compute_solvation_energy: Compute solvation energy corrections (default: False)
compute_aqueous_solubility: Enable quantitative solubility mode (default: False)
name: Workflow name
folder_uuid: Folder UUID (empty = default)
max_credits: Credit limit (0 = no limit)
Returns:
Workflow object. WAIT ~5 min (fast) or ~40 min (slow) before checking results.
Use workflow_is_finished() to poll (not more than once per minute to avoid loops).
Examples:
# Fast: "At which pH is solubility highest?"
submit_macropka_workflow(initial_smiles=smiles, compute_aqueous_solubility=False)
# Slow: "What is solubility at pH 7 in mg/mL?"
submit_macropka_workflow(initial_smiles=smiles, compute_aqueous_solubility=True)
"""
try:
# Submit to API using rowan module
result = rowan.submit_macropka_workflow(
initial_smiles=initial_smiles,
min_pH=min_pH,
max_pH=max_pH,
min_charge=min_charge,
max_charge=max_charge,
compute_solvation_energy=compute_solvation_energy,
compute_aqueous_solubility=compute_aqueous_solubility,
name=name,
folder_uuid=folder_uuid if folder_uuid else None,
max_credits=max_credits if max_credits > 0 else None
)
# Make workflow publicly viewable
result.update(public=True)
return result
except Exception as e:
# Re-raise the exception so MCP can handle it
raise e
