libs/encoders/schemas.py

from __future__ import annotations

from dataclasses import dataclass
from typing import Dict, List

import numpy as np


@dataclass
class LigandGraph:
    """Lightweight ligand graph representation for downstream modeling."""

    node_features: np.ndarray
    edge_index: np.ndarray
    edge_features: np.ndarray


@dataclass
class LigandEncoding:
    """Encoded ligand outputs used across clustering and docking prep."""

    ligand_id: str
    smiles: str
    fingerprint: np.ndarray
    descriptors: Dict[str, float]
    graph: LigandGraph
    vector: np.ndarray
    prep: Dict[str, str | float | int]


@dataclass
class ProteinGraph:
    """Residue-level protein graph representation."""

    node_features: np.ndarray
    edge_index: np.ndarray
    node_labels: List[str]


@dataclass
class ProteinEncoding:
    """Encoded protein outputs for scheduling and surrogate modeling."""

    target_id: str
    sequence: str
    sequence_features: Dict[str, float]
    structure_features: Dict[str, float]
    graph: ProteinGraph
    vector: np.ndarray