Upload generator.py

report/generator.py

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+"""
+Report Generation Module.
+
+This module handles the generation of professional HTML reports from
+normalized analysis results. It also supports PDF export.
+
+Design Philosophy:
+- Reports should look professionally designed
+- All content should be bilingual (CN/EN) where appropriate
+- No mention of "AI", "model", or "auto-generated"
+- Clear distinction between data-backed and assumed conclusions
+"""
+
+import os
+from typing import Optional, Dict, Any
+from pathlib import Path
+from datetime import datetime
+
+from jinja2 import Environment, FileSystemLoader, select_autoescape
+
+from schemas.canonical_schema import AnalysisResult, RiskLevel
+
+
+class ReportGenerator:
+    """
+    Generates professional reports from normalized analysis results.
+    
+    This class:
+    1. Loads the HTML template
+    2. Prepares data for rendering
+    3. Generates HTML output
+    4. Optionally exports to PDF
+    """
+    
+    def __init__(self, template_dir: Optional[str] = None):
+        """
+        Initialize the report generator.
+        
+        Args:
+            template_dir: Directory containing report templates.
+                         Defaults to the templates folder.
+        """
+        if template_dir is None:
+            # Default to templates directory relative to this file
+            template_dir = str(
+                Path(__file__).parent.parent / "templates"
+            )
+        
+        self.template_dir = template_dir
+        
+        # Initialize Jinja2 environment
+        self.env = Environment(
+            loader=FileSystemLoader(template_dir),
+            autoescape=select_autoescape(['html', 'xml']),
+        )
+        
+        # Add custom filters
+        self.env.filters['risk_class'] = self._risk_to_css_class
+        self.env.filters['risk_width'] = self._risk_to_width
+    
+    def generate_html(self, result: AnalysisResult) -> str:
+        """
+        Generate HTML report from analysis result.
+        
+        Args:
+            result: The normalized AnalysisResult
+            
+        Returns:
+            Complete HTML string
+        """
+        template = self.env.get_template("report_template.html")
+        
+        # Prepare template context
+        context = self._prepare_context(result)
+        
+        # Render template
+        html = template.render(**context)
+        
+        return html
+    
+    def save_html(
+        self, 
+        result: AnalysisResult, 
+        output_path: str
+    ) -> str:
+        """
+        Generate and save HTML report to file.
+        
+        Args:
+            result: The normalized AnalysisResult
+            output_path: Path to save the HTML file
+            
+        Returns:
+            Path to the saved file
+        """
+        html = self.generate_html(result)
+        
+        with open(output_path, 'w', encoding='utf-8') as f:
+            f.write(html)
+        
+        return output_path
+    
+    def generate_pdf(
+        self, 
+        result: AnalysisResult,
+        output_path: str
+    ) -> Optional[str]:
+        """
+        Generate PDF report from analysis result.
+        
+        Args:
+            result: The normalized AnalysisResult
+            output_path: Path to save the PDF file
+            
+        Returns:
+            Path to the saved PDF file, or None if failed
+        """
+        try:
+            from weasyprint import HTML
+            
+            html = self.generate_html(result)
+            
+            # Generate PDF
+            HTML(string=html, base_url=self.template_dir).write_pdf(output_path)
+            
+            return output_path
+            
+        except ImportError:
+            print("Warning: weasyprint not installed. PDF generation disabled.")
+            return None
+        except Exception as e:
+            print(f"Error generating PDF: {e}")
+            return None
+    
+    def _prepare_context(self, result: AnalysisResult) -> Dict[str, Any]:
+        """
+        Prepare the template context from AnalysisResult.
+        
+        This transforms the structured data into template-friendly format.
+        """
+        # Calculate risk levels for the chart
+        risk_levels = self._calculate_risk_chart_data(result)
+        
+        # Translate excipient name
+        excipient_name_en = self._get_english_excipient_name(
+            result.excipient_name
+        )
+        
+        return {
+            # Report metadata
+            "report_id": result.report_id,
+            "date": result.date,
+            
+            # API information
+            "api_name": result.api_name,
+            "api_smiles": result.api_smiles,
+            "structure_image": None,  # TODO: Implement structure rendering
+            
+            # Reactive groups
+            "reactive_groups": result.reactive_groups,
+            
+            # Physicochemical properties
+            "physicochemical": result.physicochemical,
+            
+            # Excipient information
+            "excipient_name": result.excipient_name,
+            "excipient_name_en": excipient_name_en,
+            "excipient_profile": result.excipient_profile,
+            
+            # Interactions
+            "interactions": result.interactions,
+            
+            # Formulation strategies
+            "formulation_strategies": result.formulation_strategies,
+            
+            # Risk chart data
+            "maillard_risk_class": risk_levels.get("maillard", {}).get("class", "low"),
+            "maillard_risk_width": risk_levels.get("maillard", {}).get("width", 20),
+            "hygro_risk_class": risk_levels.get("hygroscopicity", {}).get("class", "low"),
+            "hygro_risk_width": risk_levels.get("hygroscopicity", {}).get("width", 20),
+            "chem_risk_class": risk_levels.get("chemisorption", {}).get("class", "low"),
+            "chem_risk_width": risk_levels.get("chemisorption", {}).get("width", 20),
+            "oxid_risk_class": risk_levels.get("oxidation", {}).get("class", "medium"),
+            "oxid_risk_width": risk_levels.get("oxidation", {}).get("width", 60),
+            "hydro_risk_class": risk_levels.get("hydrolysis", {}).get("class", "low"),
+            "hydro_risk_width": risk_levels.get("hydrolysis", {}).get("width", 20),
+            
+            # Disclaimer content
+            "assumptions": result.assumptions,
+            "limitations": result.limitations,
+        }
+    
+    def _calculate_risk_chart_data(
+        self, 
+        result: AnalysisResult
+    ) -> Dict[str, Dict[str, Any]]:
+        """
+        Calculate risk chart visualization data from interactions.
+        
+        Maps interaction types to their risk levels and visual widths.
+        """
+        # Default values
+        risk_data = {
+            "maillard": {"class": "low", "width": 20},
+            "hygroscopicity": {"class": "low", "width": 30},
+            "chemisorption": {"class": "low", "width": 25},
+            "oxidation": {"class": "low", "width": 20},
+            "hydrolysis": {"class": "low", "width": 20},
+        }
+        
+        # Map interaction types to chart keys
+        type_mapping = {
+            "美拉德反应": "maillard",
+            "氧化反应": "oxidation",
+            "水解反应": "hydrolysis",
+            "吸附作用": "chemisorption",
+        }
+        
+        # Risk level to width mapping
+        width_mapping = {
+            RiskLevel.NONE: 15,
+            RiskLevel.LOW: 30,
+            RiskLevel.MEDIUM: 60,
+            RiskLevel.HIGH: 90,
+        }
+        
+        # Risk level to CSS class mapping
+        class_mapping = {
+            RiskLevel.NONE: "low",
+            RiskLevel.LOW: "low",
+            RiskLevel.MEDIUM: "medium",
+            RiskLevel.HIGH: "high",
+        }
+        
+        # Update from actual interactions
+        for interaction in result.interactions:
+            cn_name = interaction.reaction_type.cn
+            chart_key = type_mapping.get(cn_name)
+            
+            if chart_key:
+                risk_data[chart_key] = {
+                    "class": class_mapping.get(interaction.risk_level, "low"),
+                    "width": width_mapping.get(interaction.risk_level, 30),
+                }
+        
+        return risk_data
+    
+    def _get_english_excipient_name(self, cn_name: str) -> str:
+        """Get English name for common excipients."""
+        translations = {
+            "无水磷酸氢钙": "DCP Anhydrous",
+            "磷酸氢钙": "Dibasic Calcium Phosphate",
+            "乳糖": "Lactose",
+            "微晶纤维素": "Microcrystalline Cellulose (MCC)",
+            "硬脂酸镁": "Magnesium Stearate",
+            "淀粉": "Starch",
+            "甘露醇": "Mannitol",
+            "交联羧甲纤维素钠": "Croscarmellose Sodium",
+        }
+        return translations.get(cn_name, cn_name)
+    
+    @staticmethod
+    def _risk_to_css_class(risk_level: RiskLevel) -> str:
+        """Convert RiskLevel to CSS class name."""
+        mapping = {
+            RiskLevel.NONE: "low",
+            RiskLevel.LOW: "low",
+            RiskLevel.MEDIUM: "medium",
+            RiskLevel.HIGH: "high",
+        }
+        return mapping.get(risk_level, "medium")
+    
+    @staticmethod
+    def _risk_to_width(risk_level: RiskLevel) -> int:
+        """Convert RiskLevel to percentage width for charts."""
+        mapping = {
+            RiskLevel.NONE: 15,
+            RiskLevel.LOW: 30,
+            RiskLevel.MEDIUM: 60,
+            RiskLevel.HIGH: 90,
+        }
+        return mapping.get(risk_level, 50)
+
+
+def create_sample_report() -> str:
+    """
+    Create a sample report for testing/demonstration.
+    
+    Returns:
+        HTML string of the sample report
+    """
+    from schemas.canonical_schema import (
+        BilingualText,
+        ReactiveGroup,
+        PhysicochemicalProperties,
+        ExcipientProfile,
+        InteractionMechanism,
+        FormulationStrategy,
+        ImpurityProfile,
+        PropertyType,
+        ConfidenceLevel,
+    )
+    
+    # Create sample data
+    result = AnalysisResult(
+        report_id="PRE-2025-X89",
+        date="2025-12-28",
+        api_name="Compound C12CC3...",
+        api_smiles="C12CC3(CCN(C4=NC=C(SC5C=CN=C(N)C=5Cl)N=C4)CC3)[C@H](N)C1=CC=CN=2",
+        excipient_name="无水磷酸氢钙",
+        
+        reactive_groups=[
+            ReactiveGroup(
+                name=BilingualText(cn="伯胺基团", en="Primary Amine"),
+                property_type=PropertyType.BASIC,
+                potential_reactions=[
+                    BilingualText(cn="美拉德反应", en="Maillard"),
+                    BilingualText(cn="氧化脱氨", en="Oxidation"),
+                ],
+            ),
+            ReactiveGroup(
+                name=BilingualText(cn="硫醚基团", en="Thioether"),
+                property_type=PropertyType.NEUTRAL,
+                potential_reactions=[
+                    BilingualText(cn="氧化成亚砜", en="Sulfoxide"),
+                    BilingualText(cn="氧化成砜", en="Sulfone"),
+                ],
+            ),
+        ],
+        
+        physicochemical=PhysicochemicalProperties(
+            acidity_basicity=BilingualText(cn="碱性", en="Basic"),
+            logp=3.5,
+            h_bond_donors=2,
+            h_bond_acceptors=6,
+        ),
+        
+        excipient_profile=ExcipientProfile(
+            name=BilingualText(cn="无水磷酸氢钙", en="DCP Anhydrous"),
+            formula="CaHPO₄",
+            key_properties=[
+                "微环境pH约为6.5-7.5",
+                "低吸湿性(<1% at 90% RH)",
+                "适合直接压片工艺",
+            ],
+            impurity_profile=ImpurityProfile(
+                fe_ppm=10.58,
+                mn_ppm=1.18,
+            ),
+        ),
+        
+        interactions=[
+            InteractionMechanism(
+                reaction_type=BilingualText(cn="美拉德反应", en="Maillard Reaction"),
+                risk_level=RiskLevel.NONE,
+                mechanism_analysis="DCP不含还原糖或醛基，不具备美拉德反应条件。",
+                expert_notes="无需担心此反应途径",
+                confidence=ConfidenceLevel.HIGH,
+            ),
+            InteractionMechanism(
+                reaction_type=BilingualText(cn="氧化反应", en="Oxidation"),
+                risk_level=RiskLevel.MEDIUM,
+                mechanism_analysis="API含硫醚基团(-S-)易富电子，DCP中的微量金属离子(Fe²⁺, Cu²⁺)可在固态下充当催化剂，通过电子转移机制加速硫醚氧化为亚砜。",
+                expert_notes="需关注DCP批次中金属离子含量，建议选择Low Metal Grade规格",
+                confidence=ConfidenceLevel.MEDIUM,
+            ),
+            InteractionMechanism(
+                reaction_type=BilingualText(cn="酸碱反应", en="Acid-Base"),
+                risk_level=RiskLevel.LOW,
+                mechanism_analysis="API为碱性，处于DCP微环境pH中性(6.5-7.5)时稳定。",
+                expert_notes="两者酸碱性质相容，但需控制制剂微环境",
+                confidence=ConfidenceLevel.HIGH,
+            ),
+            InteractionMechanism(
+                reaction_type=BilingualText(cn="吸附作用", en="Adsorption"),
+                risk_level=RiskLevel.LOW,
+                mechanism_analysis="DCP比表面积较小，对药物的吸附能力有限。",
+                expert_notes="常规制剂工艺下影响可控",
+                confidence=ConfidenceLevel.MEDIUM,
+            ),
+        ],
+        
+        formulation_strategies=[
+            FormulationStrategy(
+                title="辅料选择优化",
+                description="鉴于-S-的氧化敏感性，建议采购\"Low Metal Grade\"(低金属级)的无水磷酸氢钙。",
+            ),
+            FormulationStrategy(
+                title="稳定剂添加",
+                description="建议在处方筛选中考察0.05%-0.1% EDTA二钠(作为金属离子螯合剂)对相关杂质增长的控制效果。",
+            ),
+            FormulationStrategy(
+                title="工艺考量",
+                description="该API结构较大，建议应用DCP无水物进行Direct Compression(直接压片工艺)，避免湿法制粒过程因API的碱性导致凝胶与酯类辅料发生API与酶或酸碱相关的副反应。",
+            ),
+        ],
+        
+        assumptions=[
+            "分析基于SMILES结构推断",
+            "假设正常制剂工艺条件",
+        ],
+        
+        limitations=[
+            "具体批次数据需COA确认",
+            "相容性���论需稳定性试验(Stress Testing)验证",
+        ],
+    )
+    
+    generator = ReportGenerator()
+    return generator.generate_html(result)