"""
Rowan v2 API: Protein Management
Tools for creating, retrieving, and managing protein structures.
"""
from typing import List, Dict, Any, Annotated
import rowan
def create_protein_from_pdb_id(
name: Annotated[str, "Name for the protein"],
code: Annotated[str, "PDB ID code (e.g., '1HCK')"]
) -> Dict[str, Any]:
"""Create a protein from a PDB ID.
Args:
name: Name for the protein
code: PDB ID code (e.g., '1HCK')
Returns:
Dictionary containing protein information
"""
protein = rowan.create_protein_from_pdb_id(name=name, code=code)
return {
"uuid": protein.uuid,
"name": protein.name,
"sanitized": protein.sanitized,
"created_at": str(protein.created_at) if protein.created_at else None
}
def retrieve_protein(
uuid: Annotated[str, "UUID of the protein to retrieve"]
) -> Dict[str, Any]:
"""Retrieve a protein by UUID.
Args:
uuid: UUID of the protein to retrieve
Returns:
Dictionary containing the protein data
"""
protein = rowan.retrieve_protein(uuid)
return {
"uuid": protein.uuid,
"name": protein.name,
"sanitized": protein.sanitized,
"created_at": str(protein.created_at) if protein.created_at else None
}
def list_proteins(
page: Annotated[int, "Page number (0-indexed)"] = 0,
size: Annotated[int, "Number per page"] = 20
) -> List[Dict[str, Any]]:
"""List proteins.
Args:
page: Page number (0-indexed)
size: Number per page
Returns:
List of protein dictionaries
"""
proteins = rowan.list_proteins(page=page, size=size)
return [
{
"uuid": p.uuid,
"name": p.name,
"sanitized": p.sanitized,
"created_at": str(p.created_at) if p.created_at else None
}
for p in proteins
]
def upload_protein(
name: Annotated[str, "Name for the protein"],
file_path: Annotated[str, "Path to PDB file"]
) -> Dict[str, Any]:
"""Upload a protein from a PDB file.
Args:
name: Name for the protein
file_path: Path to PDB file
Returns:
Dictionary containing protein information
"""
from pathlib import Path
protein = rowan.upload_protein(name=name, file_path=Path(file_path))
return {
"uuid": protein.uuid,
"name": protein.name,
"sanitized": protein.sanitized,
"created_at": str(protein.created_at) if protein.created_at else None
}
def delete_protein(
uuid: Annotated[str, "UUID of the protein to delete"]
) -> Dict[str, str]:
"""Delete a protein.
Args:
uuid: UUID of the protein to delete
Returns:
Dictionary with confirmation message
"""
protein = rowan.retrieve_protein(uuid)
protein.delete()
return {
"message": f"Protein {uuid} deleted",
"uuid": uuid
}
def sanitize_protein(
uuid: Annotated[str, "UUID of the protein to sanitize"]
) -> Dict[str, Any]:
"""Sanitize a protein for docking.
Args:
uuid: UUID of the protein to sanitize
Returns:
Dictionary with sanitization status
"""
protein = rowan.retrieve_protein(uuid)
protein.sanitize()
return {
"uuid": uuid,
"message": f"Protein {uuid} sanitized"
}
