Source code for boltz_data.rdkit._from_smiles

"""Convert SMILES strings to RDKit molecules."""

from rdkit import Chem
from rdkit.Chem import Mol




def rdmol_from_smiles(smiles: str, /) -> Mol:
    """
    Parse a SMILES string into an RDKit molecule.

    Args:
        smiles: A valid SMILES string representing the molecule.

    Returns:
        An RDKit Mol object.

    Raises:
        ValueError: If the SMILES string is invalid or cannot be parsed.

    Example:
        >>> mol = rdmol_from_smiles("CCO")  # Ethanol
        >>> mol.GetNumAtoms()
        3  # Without hydrogens

    """
    rdmol = Chem.MolFromSmiles(smiles)
    if rdmol is None:
        msg = f"Invalid SMILES string: {smiles}"
        raise ValueError(msg)
    return rdmol