Source code for boltz_data.mol._from._from_smiles

"""Convert SMILES strings to BZMol objects via RDKit."""

from boltz_data.mol._mol import BZMol
from boltz_data.rdkit import rdmol_from_smiles

from ._from_rdmol import bzmol_from_rdmol




def bzmol_from_smiles(smiles: str, /) -> BZMol:
    """
    Create a BZMol from a SMILES string using RDKit.

    This function converts a SMILES string to an RDKit molecule,
    then converts it to a BZMol object. The resulting BZMol contains
    only atoms and bonds, without residue or chain information.

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

    Returns:
        A BZMol object containing atoms and bonds without coordinates,
        residues, or chains.

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

    Example:
        >>> mol = bzmol_from_smiles("CCO")  # Ethanol
        >>> mol.num_atoms
        3  # Without hydrogens
        >>> mol.num_residues
        0  # No residues defined

    """
    rdmol = rdmol_from_smiles(smiles)
    return bzmol_from_rdmol(rdmol)