build.rna_tools.rna_pdb_fetch_header.fetch_pdb_header()

Complexity

Conditions

3

Size

Total Lines	53
Code Lines	14

Duplication

Lines	0
Ratio	0 %

Importance

Changes

0

#!/usr/bin/env python
def fetch_pdb_header(pdb_id):
    """
    Fetches the header information for a given PDB ID using the RCSB PDB GraphQL API.

    :param pdb_id: The PDB ID to query.
    :return: A dictionary containing the header information or an error message.
    """
    # Define the GraphQL query
    query = """
    query getPDBHeader($id: String!) {
      entry(entry_id: $id) {
        rcsb_id
        struct {
          title
        }
        exptl {
          method
        }
        rcsb_accession_info {
          deposit_date
          initial_release_date
        }
        citation {
          title
          rcsb_authors
          year
          pdbx_database_id_DOI
        }
      }
    }
    """
    
    # Define the variables
    variables = {"id": pdb_id}
    
    # API endpoint
    url = "https://data.rcsb.org/graphql"
    headers = {"Content-Type": "application/json"}
    
    try:
        # Send the POST request
        response = requests.post(url, json={"query": query, "variables": variables}, headers=headers)
        response.raise_for_status()  # Raise HTTPError for bad responses (4xx and 5xx)
        data = response.json()
        
        # Return the data or error
        if "data" in data:
            return data["data"]
        else:
            return {"error": "No data returned. Check the PDB ID or API response."}
    
    except requests.exceptions.RequestException as e:
        return {"error": str(e)}