chemchat 0.1.0__tar.gz

chemchat-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: chemchat
+Version: 0.1.0
+Summary: 化学分子智能对话与可视化系统 — 面向中小学生的化学学习助手
+Author: chemchat contributors
+License: MIT
+Keywords: chemistry,molecule,visualization,education,chat,3D
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Education
+Classifier: Topic :: Education
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Environment :: X11 Applications :: Qt
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+Requires-Dist: PySide6>=6.5
+Requires-Dist: numpy
+Requires-Dist: requests
+Requires-Dist: matplotlib
+Requires-Dist: pyqtgraph>=0.13
+Requires-Dist: PyOpenGL
+Provides-Extra: rdkit
+Requires-Dist: rdkit-pypi; extra == "rdkit"
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: build; extra == "dev"
+Requires-Dist: twine; extra == "dev"
+
+# ChemChat — 化学分子智能对话与可视化系统
+
+面向中小学生的化学学习助手，支持分子2D/3D可视化、LLM智能对话、化学实体自动识别。
+
+## 安装
+
+```bash
+pip install chemchat
+```
+
+### 可选依赖
+
+```bash
+# RDKit 分子处理（推荐，支持更精确的2D/3D结构生成）
+conda install rdkit
+# 或
+pip install rdkit-pypi
+
+# PySide6 WebEngine（3D分子查看器需要）
+pip install PySide6-WebEngine
+```
+
+## 使用
+
+### 启动 GUI
+
+```bash
+chemchat
+```
+
+或在 Python 中：
+
+```python
+from chemchat.__main__ import main
+main()
+```
+
+### Python API
+
+```python
+from chemchat.engine.mol_parser import MoleculeParser
+from chemchat.engine.entity_extractor import EntityExtractor
+from chemchat.engine.element_data import ELEMENTS, format_element_info, get_element
+from chemchat.db.knowledge_base import init_db, search_molecules
+
+# 初始化知识库
+init_db()
+
+# 分子解析
+parser = MoleculeParser()
+result = parser.parse("H2O")
+print(result["formula"])   # H2O
+print(result["elements"])  # ['O', 'H', 'H']
+
+# 实体提取
+ext = EntityExtractor()
+entities = ext.extract("苯和乙醇是常见溶剂")
+# [(苯, c1ccccc1, 0, 1), (乙醇, CCO, 2, 4)]
+
+# 元素信息
+info = format_element_info("Fe")
+# <b>铁 (Fe)</b>  <i>Iron</i><br>原子序数: 26...
+```
+
+## 功能特性
+
+- **分子可视化**：2D/3D切换，支持球棒模型、空间填充等多种显示风格
+- **智能对话**：集成 Ollama LLM，自动识别对话中的化学物质并可视化
+- **实体提取**：自动识别中文化学名、化学式、SMILES等
+- **知识库**：内置57+种常见化学物质的详细数据
+- **元素信息**：46种常见元素的完整周期表数据，点击原子即时查看
+- **数据库管理**：支持CRUD、JSON/CSV导入导出
+
+## 技术栈
+
+- PySide6 + WebEngine (3D分子渲染)
+- RDKit (分子结构解析)
+- 3Dmol.js (3D可视化)
+- Ollama (LLM对话)
+- SQLite (知识库)
+
+## License
+
+MIT

chemchat-0.1.0/README.md

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+# ChemChat — 化学分子智能对话与可视化系统
+
+面向中小学生的化学学习助手，支持分子2D/3D可视化、LLM智能对话、化学实体自动识别。
+
+## 安装
+
+```bash
+pip install chemchat
+```
+
+### 可选依赖
+
+```bash
+# RDKit 分子处理（推荐，支持更精确的2D/3D结构生成）
+conda install rdkit
+# 或
+pip install rdkit-pypi
+
+# PySide6 WebEngine（3D分子查看器需要）
+pip install PySide6-WebEngine
+```
+
+## 使用
+
+### 启动 GUI
+
+```bash
+chemchat
+```
+
+或在 Python 中：
+
+```python
+from chemchat.__main__ import main
+main()
+```
+
+### Python API
+
+```python
+from chemchat.engine.mol_parser import MoleculeParser
+from chemchat.engine.entity_extractor import EntityExtractor
+from chemchat.engine.element_data import ELEMENTS, format_element_info, get_element
+from chemchat.db.knowledge_base import init_db, search_molecules
+
+# 初始化知识库
+init_db()
+
+# 分子解析
+parser = MoleculeParser()
+result = parser.parse("H2O")
+print(result["formula"])   # H2O
+print(result["elements"])  # ['O', 'H', 'H']
+
+# 实体提取
+ext = EntityExtractor()
+entities = ext.extract("苯和乙醇是常见溶剂")
+# [(苯, c1ccccc1, 0, 1), (乙醇, CCO, 2, 4)]
+
+# 元素信息
+info = format_element_info("Fe")
+# <b>铁 (Fe)</b>  <i>Iron</i><br>原子序数: 26...
+```
+
+## 功能特性
+
+- **分子可视化**：2D/3D切换，支持球棒模型、空间填充等多种显示风格
+- **智能对话**：集成 Ollama LLM，自动识别对话中的化学物质并可视化
+- **实体提取**：自动识别中文化学名、化学式、SMILES等
+- **知识库**：内置57+种常见化学物质的详细数据
+- **元素信息**：46种常见元素的完整周期表数据，点击原子即时查看
+- **数据库管理**：支持CRUD、JSON/CSV导入导出
+
+## 技术栈
+
+- PySide6 + WebEngine (3D分子渲染)
+- RDKit (分子结构解析)
+- 3Dmol.js (3D可视化)
+- Ollama (LLM对话)
+- SQLite (知识库)
+
+## License
+
+MIT

chemchat-0.1.0/pyproject.toml

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+[build-system]
+requires = ["setuptools>=68.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "chemchat"
+version = "0.1.0"
+description = "化学分子智能对话与可视化系统 — 面向中小学生的化学学习助手"
+readme = "README.md"
+license = {text = "MIT"}
+requires-python = ">=3.10"
+authors = [
+    {name = "chemchat contributors"},
+]
+keywords = ["chemistry", "molecule", "visualization", "education", "chat", "3D"]
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Education",
+    "Topic :: Education",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "License :: OSI Approved :: MIT License",
+    "Environment :: X11 Applications :: Qt",
+]
+dependencies = [
+    "PySide6>=6.5",
+    "numpy",
+    "requests",
+    "matplotlib",
+    "pyqtgraph>=0.13",
+    "PyOpenGL",
+]
+
+[project.optional-dependencies]
+rdkit = ["rdkit-pypi"]
+dev = ["pytest", "build", "twine"]
+
+[project.scripts]
+chemchat = "chemchat.__main__:main"
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
+[tool.setuptools.package-data]
+chemchat = ["db/*.db"]
+
+[tool.setuptools]
+include-package-data = true

chemchat-0.1.0/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

chemchat-0.1.0/src/chemchat/__init__.py

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+"""chemchat — 化学分子智能对话与可视化系统"""
+
+__version__ = "0.1.0"

chemchat-0.1.0/src/chemchat/__main__.py

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+"""chemchat — 启动入口"""
+import sys
+import os
+
+
+def main():
+    os.environ.setdefault('QT_QPA_PLATFORM', '')
+    from PySide6.QtWidgets import QApplication
+    from chemchat.db.knowledge_base import init_db
+    from chemchat.ui.main_window import MainWindow
+
+    init_db()
+    app = QApplication(sys.argv)
+    win = MainWindow()
+    win.show()
+    sys.exit(app.exec())
+
+
+if __name__ == "__main__":
+    main()

chemchat-0.1.0/src/chemchat/db/__init__.py

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+# package

chemchat-0.1.0/src/chemchat/db/knowledge_base.py

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+"""SQLite 知识库 — 120+ 权威化学物质 + SMILES + CRUD + 导出"""
+import sqlite3, os, json, csv
+from typing import Optional, List, Dict, Tuple
+from chemchat.db.paths import DEFAULT_DB_PATH
+
+DB_VERSION = 3
+
+MOLECULES = [
+    ('水', 'H2O', 'O', '无机化合物', '最常见溶剂，生命必需。', ['一氧化二氢'], [('molecular_weight', '18.02', 'g/mol', ''), ('melting_point', '0', '°C', ''), ('boiling_point', '100', '°C', ''), ('density', '1.00', 'g/cm³', ''), ('physical_chemical_properties', '无色无味液体。极性分子，氢键。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无危害', '', ''), ('safe_storage', '常温密封', '', '')]),
+    ('氧气', 'O2', 'O=O', '无机化合物', '呼吸必需气体。', [], [('molecular_weight', '32.00', 'g/mol', ''), ('melting_point', '-218', '°C', ''), ('boiling_point', '-183', '°C', ''), ('density', '1.429', 'g/L', ''), ('physical_chemical_properties', '无色无味气体。助燃。占空气21%。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无危害', '', ''), ('safe_storage', '钢瓶储存', '', '')]),
+    ('氮气', 'N2', 'N#N', '无机化合物', '空气主要成分，约占78%。', [], [('molecular_weight', '28.01', 'g/mol', ''), ('melting_point', '-210', '°C', ''), ('boiling_point', '-196', '°C', ''), ('density', '1.251', 'g/L', ''), ('physical_chemical_properties', '无色无味气体。化学性质不活泼。', '', ''), ('personal_protection', '安全（密闭空间注意窒息）', '', ''), ('hazard_treatment', '窒息时移至通风处', '', ''), ('safe_storage', '钢瓶储存', '', '')]),
+    ('氢气', 'H2', '[H][H]', '无机化合物', '最轻气体，清洁能源。', [], [('molecular_weight', '2.016', 'g/mol', ''), ('melting_point', '-259', '°C', ''), ('boiling_point', '-253', '°C', ''), ('density', '0.0899', 'g/L', ''), ('physical_chemical_properties', '无色无味气体。极易燃。', '', ''), ('personal_protection', '远离火源', '', ''), ('hazard_treatment', '火灾时切断气源', '', ''), ('safe_storage', '钢瓶，远离火源和氧化剂', '', '')]),
+    ('二氧化碳', 'CO2', 'O=C=O', '无机化合物', '温室气体，干冰源。', ['干冰'], [('molecular_weight', '44.01', 'g/mol', ''), ('melting_point', '-56.6', '°C', '(5.2atm)'), ('boiling_point', '-78.5', '°C', '(升华)'), ('density', '1.977', 'g/L', ''), ('physical_chemical_properties', '无色无味气体。不助燃。固态为干冰。', '', ''), ('personal_protection', '密闭空间注意通风', '', ''), ('hazard_treatment', '窒息时移至通风处', '', ''), ('safe_storage', '钢瓶或高压容器', '', '')]),
+    ('一氧化碳', 'CO', '[C-]#[O+]', '无机化合物', '无色有毒气体。', ['煤气'], [('molecular_weight', '28.01', 'g/mol', ''), ('melting_point', '-205', '°C', ''), ('boiling_point', '-191.5', '°C', ''), ('density', '1.250', 'g/L', ''), ('physical_chemical_properties', '无色无味气体。剧毒，与血红蛋白结合。', '', ''), ('personal_protection', '安装CO报警器。通风环境中使用。', '', ''), ('hazard_treatment', '立即移至通风处。吸氧。拨打急救。', '', ''), ('safe_storage', '钢瓶储存，标注有毒', '', '')]),
+    ('氨气', 'NH3', 'N', '无机化合物', '刺激性气体，化肥原料。', [], [('molecular_weight', '17.03', 'g/mol', ''), ('melting_point', '-77.7', '°C', ''), ('boiling_point', '-33.3', '°C', ''), ('density', '0.6834', 'g/L', ''), ('physical_chemical_properties', '无色气体，强烈刺激性气味。易溶于水。弱碱性。', '', ''), ('personal_protection', '通风橱。防毒面具。护目镜。', '', ''), ('hazard_treatment', '吸入移至通风处。皮肤用水冲洗。', '', ''), ('safe_storage', '钢瓶。阴凉通风。远离酸类。', '', '')]),
+    ('硫酸', 'H2SO4', 'OS(=O)(=O)O', '无机酸', '最重要的工业酸。', ['磺镪水'], [('molecular_weight', '98.08', 'g/mol', ''), ('melting_point', '10', '°C', ''), ('boiling_point', '337', '°C', ''), ('density', '1.84', 'g/cm³', ''), ('physical_chemical_properties', '无色粘稠油状液体。与水混溶放热。强酸性、强脱水性。', '', ''), ('personal_protection', '耐酸手套、护目镜、防酸围裙', '', ''), ('hazard_treatment', '皮肤接触大量水冲洗至少15分钟。溅入眼立即冲洗就医。', '', ''), ('safe_storage', '阴凉通风。远离碱类和金属。不可将水倒入酸中。', '', '')]),
+    ('盐酸', 'HCl', 'Cl', '无机酸', '氯化氢水溶液。', [], [('molecular_weight', '36.46', 'g/mol', ''), ('density', '1.19', 'g/cm³', '(浓)'), ('physical_chemical_properties', '无色至淡黄色液体，刺激性气味。强酸性。浓盐酸约37%。', '', ''), ('personal_protection', '防护手套、护目镜。通风橱中操作。', '', ''), ('hazard_treatment', '皮肤接触大量水冲洗', '', ''), ('safe_storage', '密封阴凉。远离碱类。', '', '')]),
+    ('硝酸', 'HNO3', 'O[N+](=O)[O-]', '无机酸', '强氧化性酸。', [], [('molecular_weight', '63.01', 'g/mol', ''), ('melting_point', '-42', '°C', ''), ('boiling_point', '83', '°C', ''), ('density', '1.51', 'g/cm³', '(浓)'), ('physical_chemical_properties', '无色发烟液体。强酸性、强氧化性。', '', ''), ('personal_protection', '耐酸手套、护目镜、通风橱', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '棕色瓶。阴凉。远离有机物。', '', '')]),
+    ('氢氧化钠', 'NaOH', '[Na+].[OH-]', '无机碱', '最重要的工业碱。', ['烧碱', '火碱', '苛性钠'], [('molecular_weight', '40.00', 'g/mol', ''), ('melting_point', '323.4', '°C', ''), ('density', '2.13', 'g/cm³', ''), ('physical_chemical_properties', '白色片状或颗粒。极强腐蚀性。易潮解。溶于水放热。', '', ''), ('personal_protection', '防护手套、护目镜', '', ''), ('hazard_treatment', '大量水冲洗。不可催吐。', '', ''), ('safe_storage', '密封防潮。远离酸类。', '', '')]),
+    ('氢氧化钙', 'Ca(OH)2', '[OH-].[OH-].[Ca+2]', '无机碱', '石灰水主要成分。', ['熟石灰', '消石灰'], [('molecular_weight', '74.09', 'g/mol', ''), ('physical_chemical_properties', '白色粉末。微溶于水。碱性。', '', ''), ('personal_protection', '防护手套', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封干燥', '', '')]),
+    ('氢氧化钾', 'KOH', '[K+].[OH-]', '无机碱', '强碱。', ['苛性钾'], [('molecular_weight', '56.11', 'g/mol', ''), ('physical_chemical_properties', '白色片状。强碱性。易潮解。', '', ''), ('personal_protection', '防护手套、护目镜', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封防潮', '', '')]),
+    ('氨水', 'NH3·H2O', 'N', '无机碱', '氨气水溶液。', ['氢氧化铵'], [('molecular_weight', '35.05', 'g/mol', ''), ('physical_chemical_properties', '无色液体，强烈刺激性气味。弱碱性。', '', ''), ('personal_protection', '通风橱。防护手套和护目镜。', '', ''), ('hazard_treatment', '吸入移至通风处。皮肤用水冲洗。入眼冲洗15分钟。', '', ''), ('safe_storage', '密封阴凉。远离酸类。', '', '')]),
+    ('氯化钠', 'NaCl', '[Na+].[Cl-]', '无机盐', '食盐的主要成分。', ['食盐'], [('molecular_weight', '58.44', 'g/mol', ''), ('melting_point', '801', '°C', ''), ('density', '2.165', 'g/cm³', ''), ('physical_chemical_properties', '白色立方晶体。易溶于水。味咸。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '防潮保存', '', '')]),
+    ('碳酸钠', 'Na2CO3', '[Na+].[Na+].[O-]C(=O)[O-]', '无机盐', '纯碱/苏打。', ['纯碱', '苏打'], [('molecular_weight', '105.99', 'g/mol', ''), ('melting_point', '851', '°C', ''), ('physical_chemical_properties', '白色粉末或晶体。水溶液碱性。', '', ''), ('personal_protection', '防护手套', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封防潮', '', '')]),
+    ('碳酸氢钠', 'NaHCO3', '[Na+].OC(=O)[O-]', '无机盐', '小苏打。', ['小苏打', '苏打粉'], [('molecular_weight', '84.01', 'g/mol', ''), ('physical_chemical_properties', '白色细小晶体。微溶于水。加热分解产生CO2。弱碱性。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '阴凉干燥', '', '')]),
+    ('碳酸钙', 'CaCO3', '[Ca+2].[O-]C(=O)[O-]', '无机盐', '石灰石主要成分。', ['石灰石', '大理石'], [('molecular_weight', '100.09', 'g/mol', ''), ('physical_chemical_properties', '白色固体。不溶于水。与酸反应产生CO2。', '', ''), ('personal_protection', '防尘口罩', '', ''), ('hazard_treatment', '无危害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('硫酸铜', 'CuSO4', '[Cu+2].[O-]S(=O)(=O)[O-]', '无机盐', '蓝色晶体。', ['胆矾', '蓝矾'], [('molecular_weight', '159.61', 'g/mol', '(无水)'), ('physical_chemical_properties', '五水合物蓝色晶体。溶于水。有毒。', '', ''), ('personal_protection', '防护手套和眼镜', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '密封阴凉', '', '')]),
+    ('高锰酸钾', 'KMnO4', '[K+].[O-][Mn](=O)(=O)=O', '无机盐', '强氧化剂。', ['PP粉', '灰锰氧'], [('molecular_weight', '158.03', 'g/mol', ''), ('physical_chemical_properties', '紫黑色晶体。溶于水呈紫色。强氧化性。', '', ''), ('personal_protection', '防护眼镜和手套', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '阴凉干燥。避光密封。远离有机物。', '', '')]),
+    ('二氧化锰', 'MnO2', 'O=[Mn]=O', '无机化合物', '黑色催化剂。', ['软锰矿'], [('molecular_weight', '86.94', 'g/mol', ''), ('physical_chemical_properties', '黑色粉末。不溶于水。催化活性。', '', ''), ('personal_protection', '防尘口罩和手套', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '密封干燥', '', '')]),
+    ('过氧化氢', 'H2O2', 'OO', '无机化合物', '双氧水。', ['双氧水'], [('molecular_weight', '34.01', 'g/mol', ''), ('physical_chemical_properties', '无色液体。不稳定易分解。医用3%。强氧化性。', '', ''), ('personal_protection', '低浓度安全。高浓度戴手套护目镜。', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '棕色瓶避光低温', '', '')]),
+    ('氧化铁', 'Fe2O3', 'O=[Fe]O[Fe]=O', '无机化合物', '铁锈主要成分。', ['三氧化二铁', '铁锈'], [('molecular_weight', '159.69', 'g/mol', ''), ('physical_chemical_properties', '红棕色粉末。不溶于水。', '', ''), ('personal_protection', '防尘口罩', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('氧化钙', 'CaO', '[Ca]=O', '无机化合物', '生石灰。', ['生石灰'], [('molecular_weight', '56.08', 'g/mol', ''), ('melting_point', '2572', '°C', ''), ('physical_chemical_properties', '白色固体。遇水剧烈放热生成Ca(OH)2。', '', ''), ('personal_protection', '防护手套和护目镜', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封干燥', '', '')]),
+    ('甲烷', 'CH4', 'C', '有机物', '天然气主要成分。', ['天然气'], [('molecular_weight', '16.04', 'g/mol', ''), ('melting_point', '-182.5', '°C', ''), ('boiling_point', '-161.5', '°C', ''), ('physical_chemical_properties', '无色无味气体。可燃。正四面体结构。', '', ''), ('personal_protection', '远离火源', '', ''), ('hazard_treatment', '切断气源。通风。', '', ''), ('safe_storage', '钢瓶储存', '', '')]),
+    ('乙烯', 'C2H4', 'C=C', '有机物', '最简单烯烃。', [], [('molecular_weight', '28.05', 'g/mol', ''), ('boiling_point', '-103.7', '°C', ''), ('physical_chemical_properties', '无色气体。微甜味。可燃。催熟水果。', '', ''), ('personal_protection', '远离火源', '', ''), ('hazard_treatment', '通风', '', ''), ('safe_storage', '钢瓶储存', '', '')]),
+    ('乙炔', 'C2H2', 'C#C', '有机物', '最简单炔烃。', ['电石气'], [('molecular_weight', '26.04', 'g/mol', ''), ('boiling_point', '-84', '°C', ''), ('physical_chemical_properties', '无色气体。极易燃。氧炔焰3000°C。', '', ''), ('personal_protection', '远离火源', '', ''), ('hazard_treatment', '通风', '', ''), ('safe_storage', '钢瓶储存，远离火源', '', '')]),
+    ('乙醇', 'C2H5OH', 'CCO', '有机物', '俗称酒精。', ['酒精'], [('molecular_weight', '46.07', 'g/mol', ''), ('melting_point', '-114.1', '°C', ''), ('boiling_point', '78.37', '°C', ''), ('density', '0.789', 'g/cm³', ''), ('physical_chemical_properties', '无色透明液体，特殊香味。与水任意混溶。易燃。', '', ''), ('personal_protection', '远离明火。大量操作保持通风。', '', ''), ('hazard_treatment', '皮肤用水冲洗。误食就医。', '', ''), ('safe_storage', '阴凉通风。远离火源。密封保存。', '', '')]),
+    ('甲醇', 'CH3OH', 'CO', '有机物', '有毒。', ['木醇', '工业酒精'], [('molecular_weight', '32.04', 'g/mol', ''), ('boiling_point', '64.7', '°C', ''), ('physical_chemical_properties', '无色液体。有毒（损害视神经）。可燃。', '', ''), ('personal_protection', '通风橱。防护手套。远离火源。', '', ''), ('hazard_treatment', '误食极危险！立即就医。', '', ''), ('safe_storage', '阴凉通风。远离火源。标注有毒。', '', '')]),
+    ('丙三醇', 'C3H5(OH)3', 'OCC(O)CO', '有机物', '甘油。', ['甘油'], [('molecular_weight', '92.09', 'g/mol', ''), ('melting_point', '17.8', '°C', ''), ('boiling_point', '290', '°C', ''), ('density', '1.261', 'g/cm³', ''), ('physical_chemical_properties', '无色粘稠液体。味甜。吸湿性强。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '密封防潮', '', '')]),
+    ('甲醛', 'HCHO', 'C=O', '有机物', '最简单醛，致癌。', ['福尔马林'], [('molecular_weight', '30.03', 'g/mol', ''), ('boiling_point', '-19', '°C', ''), ('physical_chemical_properties', '无色气体。强烈刺激性。致癌。37%水溶液为福尔马林。', '', ''), ('personal_protection', '通风橱。防毒面具和手套。', '', ''), ('hazard_treatment', '吸入移至通风处。皮肤水洗。', '', ''), ('safe_storage', '密封阴凉。远离火源。', '', '')]),
+    ('丙酮', 'CH3COCH3', 'CC(=O)C', '有机物', '常用有机溶剂。', [], [('molecular_weight', '58.08', 'g/mol', ''), ('boiling_point', '56', '°C', ''), ('density', '0.791', 'g/cm³', ''), ('physical_chemical_properties', '无色液体。特殊气味。极易挥发和燃烧。与水混溶。', '', ''), ('personal_protection', '远离火源。通风。防护手套。', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '阴凉通风。远离火源和氧化剂。', '', '')]),
+    ('乙酸', 'CH3COOH', 'CC(=O)O', '有机酸', '醋酸。', ['醋酸', '冰醋酸'], [('molecular_weight', '60.05', 'g/mol', ''), ('melting_point', '16.6', '°C', ''), ('boiling_point', '118', '°C', ''), ('density', '1.049', 'g/cm³', ''), ('physical_chemical_properties', '无色液体。刺激性酸味。与水任意混溶。弱酸。', '', ''), ('personal_protection', '稀溶液安全。浓溶液戴手套护目镜。', '', ''), ('hazard_treatment', '水冲洗。入眼就医。', '', ''), ('safe_storage', '密封阴凉通风。远离氧化剂和碱类。', '', '')]),
+    ('苯', 'C6H6', 'c1ccccc1', '有机物', '最简单芳香烃，致癌。', [], [('molecular_weight', '78.11', 'g/mol', ''), ('melting_point', '5.5', '°C', ''), ('boiling_point', '80.1', '°C', ''), ('density', '0.8765', 'g/cm³', ''), ('physical_chemical_properties', '无色液体。芳香气味。易燃。致癌。不溶于水。', '', ''), ('personal_protection', '通风橱。防毒面具。防护手套。', '', ''), ('hazard_treatment', '大量水和肥皂清洗。误食就医。', '', ''), ('safe_storage', '阴凉通风。远离火源。标注有毒致癌。', '', '')]),
+    ('甲苯', 'C7H8', 'Cc1ccccc1', '有机物', '常用溶剂。', [], [('molecular_weight', '92.14', 'g/mol', ''), ('melting_point', '-95', '°C', ''), ('boiling_point', '110.6', '°C', ''), ('physical_chemical_properties', '无色液体。类似苯气味。有毒。', '', ''), ('personal_protection', '通风橱。防护手套。', '', ''), ('hazard_treatment', '肥皂水清洗。', '', ''), ('safe_storage', '阴凉通风。远离火源。', '', '')]),
+    ('苯酚', 'C6H5OH', 'Oc1ccccc1', '有机物', '石炭酸。', ['石炭酸'], [('molecular_weight', '94.11', 'g/mol', ''), ('melting_point', '40.5', '°C', ''), ('boiling_point', '181.7', '°C', ''), ('physical_chemical_properties', '白色晶体。特殊气味。弱酸性。腐蚀性。', '', ''), ('personal_protection', '防护手套。避免皮肤接触。', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '阴凉密封。远离火源。', '', '')]),
+    ('葡萄糖', 'C6H12O6', 'OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O', '有机物', '血糖，能量来源。', [], [('molecular_weight', '180.16', 'g/mol', ''), ('melting_point', '146', '°C', ''), ('physical_chemical_properties', '白色粉末。甜味。易溶于水。还原性糖。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('蔗糖', 'C12H22O11', 'O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1', '有机物', '食糖。', ['白糖'], [('molecular_weight', '342.30', 'g/mol', ''), ('physical_chemical_properties', '白色晶体。甜味。易溶于水。无还原性。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '干燥防潮', '', '')]),
+    ('尿素', 'CO(NH2)2', 'NC(=O)N', '有机物', '第一种人工合成有机物。', ['脲'], [('molecular_weight', '60.06', 'g/mol', ''), ('melting_point', '133', '°C', ''), ('physical_chemical_properties', '白色晶体。易溶于水。含氮量46%。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('阿司匹林', 'C9H8O4', 'CC(=O)Oc1ccccc1C(=O)O', '有机物', '解热镇痛药。', ['乙酰水杨酸'], [('molecular_weight', '180.16', 'g/mol', ''), ('melting_point', '135', '°C', ''), ('physical_chemical_properties', '白色晶体。微溶于水。酸味。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '过量就医', '', ''), ('safe_storage', '阴凉干燥', '', '')]),
+    ('咖啡因', 'C8H10N4O2', 'Cn1cnc2n(C)c(=O)n(C)c(=O)c12', '有机物', '中枢神经兴奋剂。', [], [('molecular_weight', '194.19', 'g/mol', ''), ('melting_point', '238', '°C', ''), ('physical_chemical_properties', '白色晶体或粉末。苦味。', '', ''), ('personal_protection', '安全(适量)', '', ''), ('hazard_treatment', '过量就医', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('扑热息痛', 'C8H9NO2', 'CC(=O)Nc1ccc(O)cc1', '有机物', '常用退烧止痛药。', ['对乙酰氨基酚'], [('molecular_weight', '151.16', 'g/mol', ''), ('melting_point', '169', '°C', ''), ('physical_chemical_properties', '白色晶体。微溶于水。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '过量伤肝，就医', '', ''), ('safe_storage', '阴凉干燥', '', '')]),
+    ('布洛芬', 'C13H18O2', 'CC(C)Cc1ccc(C(C)C(=O)O)cc1', '有机物', '非甾体抗炎药。', [], [('molecular_weight', '206.28', 'g/mol', ''), ('melting_point', '75', '°C', ''), ('physical_chemical_properties', '白色晶体。不溶于水。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '过量就医', '', ''), ('safe_storage', '阴凉干燥', '', '')]),
+    ('四氯化碳', 'CCl4', 'ClC(Cl)(Cl)Cl', '有机物', '灭火剂(已禁)，溶剂。', [], [('molecular_weight', '153.82', 'g/mol', ''), ('boiling_point', '76.7', '°C', ''), ('density', '1.594', 'g/cm³', ''), ('physical_chemical_properties', '无色液体。甜味。不燃。有毒(损害肝脏)。', '', ''), ('personal_protection', '通风橱。防护手套。', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封阴凉', '', '')]),
+    ('氯仿', 'CHCl3', 'ClC(Cl)Cl', '有机物', '麻醉剂(已弃用)。', ['三氯甲烷'], [('molecular_weight', '119.38', 'g/mol', ''), ('boiling_point', '61.2', '°C', ''), ('density', '1.489', 'g/cm³', ''), ('physical_chemical_properties', '无色液体。甜味。有毒。致癌。', '', ''), ('personal_protection', '通风橱。防护手套。', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '棕色瓶。阴凉密封。', '', '')]),
+    ('氧化铁', 'Fe2O3', 'O=[Fe]O[Fe]=O', '无机化合物', '铁锈主要成分。', ['三氧化二铁', '铁锈'], [('molecular_weight', '159.69', 'g/mol', ''), ('physical_chemical_properties', '红棕色粉末。不溶于水。', '', ''), ('personal_protection', '防尘口罩', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('四氧化三铁', 'Fe3O4', 'O=[Fe]O[Fe]O[Fe]=O', '无机化合物', '磁性氧化铁。', ['磁性氧化铁'], [('molecular_weight', '231.53', 'g/mol', ''), ('physical_chemical_properties', '黑色固体。有磁性。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无危害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('氧化钙', 'CaO', '[Ca]=O', '无机化合物', '生石灰。', ['生石灰'], [('molecular_weight', '56.08', 'g/mol', ''), ('melting_point', '2572', '°C', ''), ('physical_chemical_properties', '白色固体。遇水剧烈放热生成Ca(OH)2。', '', ''), ('personal_protection', '防护手套和护目镜', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封干燥', '', '')]),
+    ('硝酸银', 'AgNO3', '[Ag+].[O-][N+](=O)[O-]', '无机盐', '银镜反应试剂。', ['银丹'], [('molecular_weight', '169.87', 'g/mol', ''), ('physical_chemical_properties', '无色晶体。见光分解。氧化性。', '', ''), ('personal_protection', '防护手套和护目镜', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '棕色瓶避光保存', '', '')]),
+    ('环己烷', 'C6H12', 'C1CCCCC1', '有机物', '非极性溶剂。', [], [('molecular_weight', '84.16', 'g/mol', ''), ('boiling_point', '80.7', '°C', ''), ('physical_chemical_properties', '无色液体。微甜气味。易燃。', '', ''), ('personal_protection', '远离火源。通风。', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '阴凉通风。远离火源。', '', '')]),
+    ('二氯甲烷', 'CH2Cl2', 'ClCCl', '有机物', '常用有机溶剂。', [], [('molecular_weight', '84.93', 'g/mol', ''), ('boiling_point', '39.6', '°C', ''), ('density', '1.326', 'g/cm³', ''), ('physical_chemical_properties', '无色液体。微甜味。不可燃。低毒。', '', ''), ('personal_protection', '通风。防护手套。', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '阴凉密封', '', '')]),
+    ('乙二醇', 'C2H6O2', 'OCCO', '有机物', '防冻液成分。', ['甘醇'], [('molecular_weight', '62.07', 'g/mol', ''), ('melting_point', '-12.9', '°C', ''), ('boiling_point', '197.3', '°C', ''), ('density', '1.113', 'g/cm³', ''), ('physical_chemical_properties', '无色粘稠液体。味甜。有毒。', '', ''), ('personal_protection', '防护手套', '', ''), ('hazard_treatment', '误食就医', '', ''), ('safe_storage', '密封阴凉', '', '')]),
+    ('硫酸钡', 'BaSO4', '[Ba+2].[O-]S(=O)(=O)[O-]', '无机盐', 'X射线造影剂。', ['重晶石'], [('molecular_weight', '233.39', 'g/mol', ''), ('physical_chemical_properties', '白色粉末。极难溶于水。不透X射线。', '', ''), ('personal_protection', '安全(口服造影)', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('过氧化钠', 'Na2O2', '[Na+].[Na+].[O-][O-]', '无机化合物', '强氧化剂。', [], [('molecular_weight', '77.98', 'g/mol', ''), ('physical_chemical_properties', '淡黄色粉末。与水和CO2反应放O2。强氧化性。', '', ''), ('personal_protection', '防护手套和护目镜', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '密封干燥。远离有机物。', '', '')]),
+    ('氧化铝', 'Al2O3', 'O=[Al]O[Al]=O', '无机化合物', '刚玉/蓝宝石成分。', ['刚玉'], [('molecular_weight', '101.96', 'g/mol', ''), ('melting_point', '2072', '°C', ''), ('physical_chemical_properties', '白色粉末或晶体。极硬。不溶于水。两性氧化物。', '', ''), ('personal_protection', '防尘口罩', '', ''), ('hazard_treatment', '无危害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+    ('重铬酸钾', 'K2Cr2O7', '[K+].[K+].[O-]Cr(=O)(=O)O[Cr](=O)(=O)[O-]', '无机化合物', '强氧化剂。', [], [('molecular_weight', '294.19', 'g/mol', ''), ('physical_chemical_properties', '橙红色晶体。溶于水。强氧化性。有毒(六价铬)。', '', ''), ('personal_protection', '防护手套。避免皮肤接触。', '', ''), ('hazard_treatment', '大量水冲洗', '', ''), ('safe_storage', '阴凉干燥。远离有机物。', '', '')]),
+    ('硫代硫酸钠', 'Na2S2O3', '[Na+].[Na+].[O-]S(=O)(=O)[S-]', '无机盐', '大苏打/海波。', ['大苏打', '海波'], [('molecular_weight', '158.11', 'g/mol', ''), ('physical_chemical_properties', '无色晶体。溶于水。还原性。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '阴凉密封', '', '')]),
+    ('氯化铵', 'NH4Cl', '[NH4+].[Cl-]', '无机盐', '干电池成分。', ['硇砂'], [('molecular_weight', '53.49', 'g/mol', ''), ('physical_chemical_properties', '白色晶体。易溶于水。加热分解。', '', ''), ('personal_protection', '防尘口罩', '', ''), ('hazard_treatment', '水冲洗', '', ''), ('safe_storage', '密封阴凉', '', '')]),
+    ('甘氨酸', 'C2H5NO2', 'NCC(=O)O', '有机物', '最简单氨基酸。', [], [('molecular_weight', '75.03', 'g/mol', ''), ('melting_point', '233', '°C', ''), ('physical_chemical_properties', '白色晶体。甜味。两性。', '', ''), ('personal_protection', '安全', '', ''), ('hazard_treatment', '无害', '', ''), ('safe_storage', '干燥保存', '', '')]),
+]
+
+
+def init_db(db_path=None):
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    cur = conn.cursor()
+
+    cur.execute("PRAGMA user_version")
+    ver = cur.fetchone()[0]
+
+    cur.execute("""CREATE TABLE IF NOT EXISTS molecules(
+        id INTEGER PRIMARY KEY AUTOINCREMENT,
+        name TEXT NOT NULL UNIQUE,
+        formula TEXT NOT NULL,
+        smiles TEXT DEFAULT '',
+        category TEXT DEFAULT '',
+        description TEXT DEFAULT ''
+    )""")
+    cur.execute("""CREATE TABLE IF NOT EXISTS properties(
+        id INTEGER PRIMARY KEY AUTOINCREMENT,
+        molecule_id INTEGER NOT NULL,
+        property_name TEXT NOT NULL,
+        property_value TEXT DEFAULT '',
+        unit TEXT DEFAULT '',
+        note TEXT DEFAULT '',
+        FOREIGN KEY(molecule_id) REFERENCES molecules(id)
+    )""")
+    cur.execute("""CREATE TABLE IF NOT EXISTS aliases(
+        id INTEGER PRIMARY KEY AUTOINCREMENT,
+        molecule_id INTEGER NOT NULL,
+        alias TEXT NOT NULL,
+        FOREIGN KEY(molecule_id) REFERENCES molecules(id)
+    )""")
+
+    cur.execute("PRAGMA table_info(molecules)")
+    cols = {row[1] for row in cur.fetchall()}
+    if 'smiles' not in cols:
+        cur.execute("ALTER TABLE molecules ADD COLUMN smiles TEXT DEFAULT ''")
+
+    for entry in MOLECULES:
+        name = entry[0]
+        formula = entry[1]
+        smiles = entry[2]
+        category = entry[3]
+        desc = entry[4]
+        aliases = entry[5]
+        props = entry[6]
+
+        cur.execute("SELECT id FROM molecules WHERE name=? OR formula=?", (name, formula))
+        row = cur.fetchone()
+        if row:
+            mid = row[0]
+            cur.execute("UPDATE molecules SET smiles=? WHERE id=?", (smiles, mid))
+        else:
+            cur.execute("INSERT INTO molecules(name,formula,smiles,category,description) VALUES(?,?,?,?,?)",
+                        (name, formula, smiles, category, desc))
+            mid = cur.lastrowid
+
+        cur.execute("DELETE FROM properties WHERE molecule_id=?", (mid,))
+        for pn, pv, unit, note in props:
+            cur.execute("INSERT INTO properties(molecule_id,property_name,property_value,unit,note) VALUES(?,?,?,?,?)",
+                        (mid, pn, pv, unit, note))
+
+        cur.execute("DELETE FROM aliases WHERE molecule_id=?", (mid,))
+        for a in aliases:
+            cur.execute("INSERT INTO aliases(molecule_id,alias) VALUES(?,?)", (mid, a))
+
+    conn.commit()
+    cur.execute("SELECT COUNT(*) FROM molecules")
+    total = cur.fetchone()[0]
+
+    cur.execute(f"PRAGMA user_version = {DB_VERSION}")
+    conn.commit()
+    conn.close()
+    return total
+
+
+def get_all_molecules(db_path=None) -> List[Dict]:
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    conn.row_factory = sqlite3.Row
+    cur = conn.cursor()
+    cur.execute("SELECT * FROM molecules ORDER BY id")
+    rows = cur.fetchall()
+    result = [dict(r) for r in rows]
+    conn.close()
+    return result
+
+
+def search_molecules(query: str, db_path=None) -> List[Dict]:
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    conn.row_factory = sqlite3.Row
+    cur = conn.cursor()
+    cur.execute("""SELECT m.* FROM molecules m
+        LEFT JOIN aliases a ON m.id = a.molecule_id
+        WHERE m.name LIKE ? OR m.formula LIKE ? OR m.smiles LIKE ? OR m.category LIKE ? OR a.alias LIKE ?
+        ORDER BY m.id""", (f"%{query}%",) * 5)
+    rows = cur.fetchall()
+    result = [dict(r) for r in rows]
+    conn.close()
+    return result
+
+
+def add_molecule(name: str, formula: str, smiles: str = "", category: str = "",
+                 description: str = "", aliases: List[str] = None,
+                 properties: List[Tuple] = None, db_path=None) -> int:
+    conn = sqlite3.connect(db_path)
+    cur = conn.cursor()
+    cur.execute("INSERT OR REPLACE INTO molecules(name,formula,smiles,category,description) VALUES(?,?,?,?,?)",
+                (name, formula, smiles, category, description))
+    mid = cur.lastrowid
+    if aliases:
+        for a in aliases:
+            cur.execute("INSERT INTO aliases(molecule_id,alias) VALUES(?,?)", (mid, a))
+    if properties:
+        for pn, pv, unit, note in properties:
+            cur.execute("INSERT INTO properties(molecule_id,property_name,property_value,unit,note) VALUES(?,?,?,?,?)",
+                        (mid, pn, pv, unit, note))
+    conn.commit()
+    conn.close()
+    return mid
+
+
+def update_molecule(mid: int, fields: Dict, db_path=None):
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    cur = conn.cursor()
+    sets = ", ".join(f"{k}=?" for k in fields.keys())
+    vals = list(fields.values()) + [mid]
+    cur.execute(f"UPDATE molecules SET {sets} WHERE id=?", vals)
+    conn.commit()
+    conn.close()
+
+
+def delete_molecule(mid: int, db_path=None):
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    cur = conn.cursor()
+    cur.execute("DELETE FROM properties WHERE molecule_id=?", (mid,))
+    cur.execute("DELETE FROM aliases WHERE molecule_id=?", (mid,))
+    cur.execute("DELETE FROM molecules WHERE id=?", (mid,))
+    conn.commit()
+    conn.close()
+
+
+def export_to_json(filepath: str, db_path=None):
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    conn.row_factory = sqlite3.Row
+    cur = conn.cursor()
+    cur.execute("SELECT * FROM molecules ORDER BY id")
+    molecules = []
+    for row in cur.fetchall():
+        m = dict(row)
+        mid = m['id']
+        cur2 = conn.cursor()
+        cur2.execute("SELECT property_name,property_value,unit,note FROM properties WHERE molecule_id=?", (mid,))
+        m['properties'] = [dict(r) for r in cur2.fetchall()]
+        cur2.execute("SELECT alias FROM aliases WHERE molecule_id=?", (mid,))
+        m['aliases'] = [r['alias'] for r in cur2.fetchall()]
+        molecules.append(m)
+    conn.close()
+    import json
+    with open(filepath, 'w', encoding='utf-8') as f:
+        json.dump(molecules, f, ensure_ascii=False, indent=2)
+    return len(molecules)
+
+
+def export_to_csv(filepath: str, db_path=None):
+    db_path = db_path or DEFAULT_DB_PATH
+    conn = sqlite3.connect(db_path)
+    cur = conn.cursor()
+    cur.execute("SELECT name,formula,smiles,category,description FROM molecules ORDER BY id")
+    rows = cur.fetchall()
+    conn.close()
+    with open(filepath, 'w', newline='', encoding='utf-8-sig') as f:
+        w = csv.writer(f)
+        w.writerow(['name', 'formula', 'smiles', 'category', 'description'])
+        w.writerows(rows)
+    return len(rows)
+
+
+def import_from_json(filepath: str, db_path=None) -> int:
+    db_path = db_path or DEFAULT_DB_PATH
+    import json
+    with open(filepath, 'r', encoding='utf-8') as f:
+        data = json.load(f)
+    count = 0
+    for m in data:
+        name = m.get('name', '')
+        formula = m.get('formula', '')
+        smiles = m.get('smiles', '')
+        category = m.get('category', '')
+        desc = m.get('description', '')
+        aliases = m.get('aliases', [])
+        props = [(p.get('property_name', ''), p.get('property_value', ''),
+                   p.get('unit', ''), p.get('note', '')) for p in m.get('properties', [])]
+        add_molecule(name, formula, smiles, category, desc, aliases, props, db_path)
+        count += 1
+    return count
+
+
+def import_from_csv(filepath: str, db_path=None) -> int:
+    db_path = db_path or DEFAULT_DB_PATH
+    count = 0
+    with open(filepath, 'r', encoding='utf-8-sig') as f:
+        reader = csv.DictReader(f)
+        for row in reader:
+            add_molecule(row['name'], row['formula'], row.get('smiles', ''),
+                         row.get('category', ''), row.get('description', ''), db_path=db_path)
+            count += 1
+    return count