Source code for boltz_data.ccd._models

"""Data models for chemical components."""

from dataclasses import dataclass




@dataclass
class ChemicalComponentAtom:
    """Atom in a chemical component."""

    atom_id: str
    element: str
    charge: int





@dataclass
class ChemicalComponentBond:
    """Bond between atoms in a chemical component."""

    atom_id_1: str
    atom_id_2: str
    order: int





@dataclass
class ChemicalComponent:
    """Chemical component definition from CCD."""

    comp_id: str
    type: str
    name: str
    atoms: dict[str, ChemicalComponentAtom]
    bonds: dict[tuple[str, str], ChemicalComponentBond]