openpharmacophore.smiles_from_pdb_id

openpharmacophore.smiles_from_pdb_id(pdb_id: str, mapper=None)

Obtain a smiles from a ligand pdb id.

Parameters:

• pdb_id (str) – The ligand id with oir without the chain i.e. the following are equivalent “DAO” and “DAO:A”

• mapper (dict[str, str], optional) – Maps the pdb id to the smiles. If None is provided a default mapper is loaded by openpharmacophore.

Return type:

str