"""
Rowan v2 API: Microscopic pKa Workflow
Calculate microscopic pKa values - the pH at which specific ionizable sites lose their proton,
given the current protonation state of the rest of the molecule.
"""
from typing import List, Dict, Any, Annotated
import rowan
import json
import stjames
def submit_pka_workflow(
initial_molecule: Annotated[str, "SMILES string of the molecule to calculate pKa"],
pka_range: Annotated[List[float], "pKa range [min, max] to search (e.g., [2, 12])"] = [2, 12],
deprotonate_elements: Annotated[str, "Comma-separated elements for deprotonation (e.g., 'N,O,S'). Empty for auto-detect"] = "",
protonate_elements: Annotated[str, "Comma-separated elements for protonation (e.g., 'N,O'). Empty for auto-detect"] = "",
name: Annotated[str, "Workflow name for identification and tracking"] = "pKa 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 microscopic pKa prediction workflow using Rowan v2 API.
Microscopic pKa: "At what pH does this site lose its proton, given the current
protonation state of the rest of the molecule?" Calculates site-specific pKa values
for individual ionizable groups considering their local environment.
Args:
initial_molecule: The molecule to calculate the pKa of. SMILES string.
pka_range: pKa range [min, max] to search, e.g., [2, 12]
deprotonate_elements: Atomic numbers to consider for deprotonation, e.g., "[7, 8, 16]" for N, O, S. Empty string uses defaults.
protonate_elements: Atomic numbers to consider for protonation, e.g., "[7, 8]" for N, O. Empty string uses defaults.
name: Workflow name for identification and tracking
folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder.
max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Returns:
Workflow object representing the submitted workflow
Examples:
# Phenol pKa
result = submit_pka_workflow(
initial_molecule="Oc1ccccc1",
name="pKa phenol",
deprotonate_elements="[8]" # Only consider oxygen
)
"""
# Handle JSON string inputs for element lists
parsed_deprotonate_elements = None
if deprotonate_elements:
try:
parsed_deprotonate_elements = json.loads(deprotonate_elements)
except json.JSONDecodeError:
pass # Keep as None if not valid JSON
parsed_protonate_elements = None
if protonate_elements:
try:
parsed_protonate_elements = json.loads(protonate_elements)
except json.JSONDecodeError:
pass # Keep as None if not valid JSON
# Convert List[float] to Tuple[float, float] for Rowan SDK compatibility
pka_range_tuple = tuple(pka_range) if len(pka_range) == 2 else (pka_range[0], pka_range[1] if len(pka_range) > 1 else pka_range[0])
result = rowan.submit_pka_workflow(
initial_molecule=stjames.Molecule.from_smiles(initial_molecule),
pka_range=pka_range_tuple,
deprotonate_elements=parsed_deprotonate_elements,
protonate_elements=parsed_protonate_elements,
mode="rapid",
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
