| """
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| API Structure Analysis Prompts.
|
|
|
| This module contains prompt templates for analyzing the molecular structure
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| of Active Pharmaceutical Ingredients (APIs), identifying reactive functional
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| groups, and assessing potential degradation pathways.
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|
|
| Design Philosophy:
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| - Prompts are structured to elicit systematic, professional analysis
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| - Include clear instructions for uncertainty acknowledgment
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| - Request both Chinese and English terminology
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| """
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|
|
|
|
| class APIStructurePrompts:
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| """
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| Prompt templates for API structure and reactivity analysis.
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|
|
| These prompts guide the LLM to:
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| 1. Identify key functional groups from SMILES
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| 2. Assess chemical reactivity
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| 3. Predict potential degradation pathways
|
| """
|
|
|
| @staticmethod
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| def get_system_prompt() -> str:
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| """Get the system prompt for API structure analysis."""
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| return """你是一位资深的药物化学专家，擅长分析有机化合物的结构与反应活性。
|
|
|
| 你的分析应该：
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| 1. 基于SMILES结构识别所有关键官能团
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| 2. 评估每个官能团的化学反应性
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| 3. 预测可能的降解途径
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| 4. 使用中英文双语术语
|
|
|
| 重要提示：
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| - 明确区分"结构分析确定"和"反应性推测"
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| - 如有不确定性，使用"可能"、"潜在"等措辞
|
| - 不要做出无数据支持的绝对结论"""
|
|
|
| @staticmethod
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| def get_structure_analysis_prompt(smiles: str, additional_info: str = "") -> str:
|
| """
|
| Generate prompt for comprehensive structure analysis.
|
|
|
| Args:
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| smiles: SMILES notation of the compound
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| additional_info: Any additional information about the compound
|
| """
|
| prompt = f"""请分析以下化合物的分子结构与反应活性基团：
|
|
|
| SMILES: {smiles}
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| {f"补充信息: {additional_info}" if additional_info else ""}
|
|
|
| 请按以下格式输出分析结果：
|
|
|
| ## 1. 反应活性基团识别 (Reactive Moieties Identification)
|
|
|
| 对于识别到的每个官能团，请提供：
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| - 基团名称（中文/英文）
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| - 位置描述
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| - 性质类型（酸性/碱性/中性/两性）
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| - 潜在反应类型
|
|
|
| ## 2. 降解途径预测 (Degradation Pathway Prediction)
|
|
|
| 对于每种可能的降解途径：
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| - 反应类型（氧化/水解/光解等）
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| - 涉及的官能团
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| - 预期产物类型
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| - 风险等级评估
|
|
|
| ## 3. 稳定性敏感因素 (Stability-Sensitive Factors)
|
|
|
| 列出可能影响该化合物稳定性的关键因素：
|
| - 对pH的敏感性
|
| - 对氧气的敏感性
|
| - 对光照的敏感性
|
| - 对温度的敏感性
|
| - 对金属离子的敏感性
|
|
|
| 请确保分析专业、克制，并明确标注任何假设或不确定性。"""
|
|
|
| return prompt
|
|
|
| @staticmethod
|
| def get_reactive_groups_prompt(smiles: str) -> str:
|
| """
|
| Generate prompt specifically for reactive group identification.
|
|
|
| This is a focused prompt for quick functional group scanning.
|
| """
|
| return f"""请快速识别以下SMILES结构中的反应活性官能团：
|
|
|
| SMILES: {smiles}
|
|
|
| 请以JSON格式输出，每个官能团包含：
|
| {{
|
| "groups": [
|
| {{
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| "name_cn": "中文名称",
|
| "name_en": "English Name",
|
| "property_type": "acidic/basic/neutral/amphoteric",
|
| "potential_reactions": ["反应类型1", "反应类型2"]
|
| }}
|
| ]
|
| }}
|
|
|
| 只输出JSON，不要其他解释。"""
|
|
|
| @staticmethod
|
| def get_physicochemical_prompt(smiles: str) -> str:
|
| """
|
| Generate prompt for physicochemical property estimation.
|
|
|
| Note: These are estimations, not calculated values.
|
| """
|
| return f"""基于以下SMILES结构，请估算该化合物的理化性质：
|
|
|
| SMILES: {smiles}
|
|
|
| 请估算以下性质（如无法确定请标注"需实验测定"）：
|
|
|
| 1. 酸碱性 (Acidity/Basicity)
|
| - pKa估算范围
|
| - 主要酸/碱性基团
|
|
|
| 2. 亲脂性 (Lipophilicity)
|
| - LogP估算范围
|
| - 影响因素
|
|
|
| 3. 氢键能力 (H-Bonding Capacity)
|
| - 氢键供体数
|
| - 氢键受体数
|
|
|
| 4. 溶解性趋势 (Solubility Trend)
|
| - 预期溶解性特征
|
|
|
| 5. 稳定性风险概况 (Risk Profile)
|
| - 关键风险因素总结
|
|
|
| 请以结构化格式输出，并明确标注哪些是估算值。"""
|
|
|
