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from typing import List, Optional
from pydantic import BaseModel, Field
from pymatgen.core.periodic_table import Element
from pymatgen.core.structure import Molecule
class MoleculesDoc(BaseModel):
"""
Molecules relevant to battery electrolytes.
"""
elements: Optional[List[Element]] = Field(
None,
description="List of elements in the molecule.",
)
nelements: Optional[int] = Field(
None,
description="Number of elements in the molecule.",
)
EA: Optional[float] = Field(
None,
description="Electron affinity of the molecule in eV.",
)
IE: Optional[float] = Field(
None,
description="Ionization energy of the molecule in eV.",
)
charge: Optional[int] = Field(
None,
description="Charge of the molecule in +e.",
)
pointgroup: Optional[str] = Field(
None,
description="Point group of the molecule in Schoenflies notation.",
)
smiles: Optional[str] = Field(
None,
description="The simplified molecular input line-entry system (SMILES) \
representation of the molecule.",
)
task_id: Optional[str] = Field(
None,
description="Materials Project molecule ID. This takes the form mol-*****.",
)
molecule: Optional[Molecule] = Field(
None,
description="Pymatgen molecule object.",
)
formula_pretty: Optional[str] = Field(
None,
description="Chemical formula of the molecule.",
)
svg: Optional[str] = Field(
None,
description="String representation of the SVG image of the molecule.",
)
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