PubChem Chemical Safety MCP Server

"""
数据模型定义
"""
from typing import List, Optional, Dict, Any
from pydantic import BaseModel, Field


class CompoundInfo(BaseModel):
    """化合物基础信息"""
    cid: Optional[int] = None
    name: str
    molecular_formula: Optional[str] = None
    molecular_weight: Optional[float] = None
    iupac_name: Optional[str] = None
    synonyms: List[str] = Field(default_factory=list)
    smiles: Optional[str] = None
    inchi_key: Optional[str] = None


class GHSPictogram(BaseModel):
    """GHS象形图信息"""
    code: str
    url: str
    description: str


class SafetyInfo(BaseModel):
    """安全分类信息"""
    model_config = {"exclude_unset": True}
    
    cid: int
    signal_word: Optional[str] = None
    ghs_pictograms: Optional[List[GHSPictogram]] = None
    ghs_hazard_statements: Optional[List[str]] = None
    precautionary_statements: Optional[List[str]] = None
    regulatory_info: Optional[List[Dict[str, Any]]] = None
    fire_fighting: Optional[List[Dict[str, Any]]] = None
    other_safety_info: Optional[List[Dict[str, Any]]] = None
    ghs_classification: Optional[List[Dict[str, Any]]] = None


class ToxicityData(BaseModel):
    """毒性数据 - 支持所有PubChem Toxicity字段"""
    model_config = {
        "exclude_unset": True,
        "extra": "allow"  # 允许额外字段，支持所有Toxicity子分类
    }
    
    cid: int
    
    # 常见的毒性数据字段（这些字段总是可选的）
    toxicity_summary: Optional[List[Dict[str, Any]]] = None
    niosh_toxicity_data: Optional[List[Dict[str, Any]]] = None
    carcinogen_classification: Optional[List[Dict[str, Any]]] = None
    health_effects: Optional[List[Dict[str, Any]]] = None
    signs_and_symptoms: Optional[List[Dict[str, Any]]] = None
    acute_effects: Optional[List[Dict[str, Any]]] = None
    human_toxicity_excerpts: Optional[List[Dict[str, Any]]] = None
    non_human_toxicity_excerpts: Optional[List[Dict[str, Any]]] = None
    non_human_toxicity_values: Optional[List[Dict[str, Any]]] = None
    
    # 生态毒性数据
    ecotoxicity_values: Optional[List[Dict[str, Any]]] = None
    ecotoxicity_excerpts: Optional[List[Dict[str, Any]]] = None
    environmental_fate: Optional[List[Dict[str, Any]]] = None
    
    # 其他所有字段通过extra="allow"自动支持




class ErrorResponse(BaseModel):
    """错误响应"""
    error: str
    details: Optional[str] = None