mw_tool basic

mw_tool/main.py

@@ -2,7 +2,6 @@ import streamlit as st
 import pubchempy as pcp
 from rdkit import Chem
 from rdkit.Chem import rdMolDescriptors
-from rdkit.Chem import Draw
 import requests
 from io import BytesIO
 
@@ -54,6 +53,7 @@ def calculate_molecular_weight_from_smiles(smiles):
 
 def generate_molecule_image(inchi=None, smiles=None):
     """从SMILES生成分子结构图"""
+    return None
     try:
         if inchi:
             mol = Chem.MolFromInchi(inchi)
@@ -317,14 +317,14 @@ with col2:
             st.metric("化学式", data['formula'])
             if data['melting_point']:
                 st.metric("熔点 (°C)", data['melting_point'])
-            # 显示分子结构图
+            # # 显示分子结构图
-            if data.get('inchi') or data.get('smiles'):
+            # if data.get('inchi') or data.get('smiles'):
-                st.markdown("分子结构图")
+            #     st.markdown("分子结构图")
-                mol_img = generate_molecule_image(inchi=data['inchi'], smiles=data['smiles'])
+            #     mol_img = generate_molecule_image(inchi=data['inchi'], smiles=data['smiles'])
-                if mol_img:
+            #     if mol_img:
-                    st.image(mol_img, caption="分子键线式结构图", width=150)
+            #         st.image(mol_img, caption="分子键线式结构图", width=150)
-                else:
+            #     else:
-                    st.info("无法生成分子结构图")
+            #         st.info("无法生成分子结构图")
         
         # 添加熔沸点信息的展开区域
         if data.get('melting_point_src') or data.get('boiling_point_src'):

mw_tool/main_full.py

@@ -0,0 +1,632 @@
+import streamlit as st
+import pubchempy as pcp
+from rdkit import Chem
+from rdkit.Chem import rdMolDescriptors
+from rdkit.Chem import Draw
+import requests
+from io import BytesIO
+
+st.set_page_config(
+    page_title="质量及密度查询",
+    layout="wide"
+)
+
+# 初始化 session state
+if 'compound_data' not in st.session_state:
+    st.session_state.compound_data = None
+
+def search_compound(query):
+    """搜索化合物信息"""
+    try:
+        compounds = None
+        try:
+            comp = Chem.MolFromSmiles(query)
+            if comp:
+                compounds = pcp.get_compounds(query, 'smiles', listkey_count=3)
+        except Exception:
+            pass
+        # 尝试通过化学式搜索
+        if not (isinstance(compounds, list) and len(compounds) != 0):
+            compounds = pcp.get_compounds(query, 'formula', listkey_count=3)
+        if not (isinstance(compounds, list) and len(compounds) != 0):
+            # 尝试通过名称搜索
+            compounds = pcp.get_compounds(query, 'name', listkey_count=3)
+        
+        if isinstance(compounds, list) and len(compounds) > 0:
+            return compounds[0]
+        else:
+            return None
+    except Exception as e:
+        st.error(f"搜索时发生错误: {str(e)}")
+        return None
+
+def calculate_molecular_weight_from_smiles(smiles):
+    """从SMILES计算分子量"""
+    try:
+        mol = Chem.MolFromSmiles(smiles)
+        if mol:
+            return rdMolDescriptors.CalcExactMolWt(mol)
+        else:
+            return None
+    except Exception as e:
+        st.error(f"SMILES分子量计算错误: {str(e)}")
+        return None
+
+def generate_molecule_image(inchi=None, smiles=None):
+    """从SMILES生成分子结构图"""
+    try:
+        if inchi:
+            mol = Chem.MolFromInchi(inchi)
+        elif smiles:
+            mol = Chem.MolFromSmiles(smiles)
+        else:
+            st.error("必须提供InChI或SMILES字符串")
+            return None
+        if mol:
+            # 生成分子图像
+            img = Draw.MolToImage(mol, size=(300, 300))
+            # 将图像转换为字节流
+            img_buffer = BytesIO()
+            img.save("a.png")
+            img.save(img_buffer, format='PNG')
+            img_buffer.seek(0)
+            return img_buffer
+        else:
+            return None
+    except Exception as e:
+        st.error(f"分子结构图生成错误: {str(e)}")
+        return None
+
+def get_pubchem_properties(compound):
+    """从PubChem获取密度、熔点、沸点信息"""
+    try:
+        # 初始化返回数据
+        properties = {
+            'density': None,
+            'melting_point': None,
+            'boiling_point': None
+        }
+        
+        # 首先检查compound对象是否直接有属性
+        density = getattr(compound, 'density', None)
+        melting_point = getattr(compound, 'melting_point', None)
+        boiling_point = getattr(compound, 'boiling_point', None)
+        
+        if density:
+            properties['density'] = density
+        if melting_point:
+            properties['melting_point'] = melting_point
+        if boiling_point:
+            properties['boiling_point'] = boiling_point
+        
+        # 如果没有，尝试通过CID获取更多属性
+        cid = compound.cid
+        
+        # 尝试获取物理化学性质相关的记录
+        try:
+            url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/{cid}/JSON?response_type=display"
+            data = requests.get(url, timeout=10).json()
+            for section in data["Record"]["Section"]:
+                if section["TOCHeading"] == "Chemical and Physical Properties":
+                    for sub in section["Section"]:
+                        if sub["TOCHeading"] == "Experimental Properties":
+                            for prop in sub["Section"]:
+                                prop_heading = prop["TOCHeading"]
+                                
+                                if prop_heading == "Density" and not properties['density']:
+                                    # 可能有多条不同温度/浓度的记录，逐条返回
+                                    properties['density'] = [
+                                        info["Value"]["StringWithMarkup"][0]["String"]
+                                        for info in prop["Information"]
+                                        if "Value" in info and "StringWithMarkup" in info["Value"]
+                                    ]
+                                
+                                elif prop_heading == "Melting Point" and not properties['melting_point']:
+                                    properties['melting_point'] = [
+                                        info["Value"]["StringWithMarkup"][0]["String"]
+                                        for info in prop["Information"]
+                                        if "Value" in info and "StringWithMarkup" in info["Value"]
+                                    ]
+                                
+                                elif prop_heading == "Boiling Point" and not properties['boiling_point']:
+                                    properties['boiling_point'] = [
+                                        info["Value"]["StringWithMarkup"][0]["String"]
+                                        for info in prop["Information"]
+                                        if "Value" in info and "StringWithMarkup" in info["Value"]
+                                    ]
+            
+            return properties
+            
+        except Exception:
+            return properties
+    
+    except Exception as e:
+        # 静默处理异常，返回空的properties字典
+        return {
+            'density': None,
+            'melting_point': None,
+            'boiling_point': None
+        }
+
+def is_liquid_at_room_temp(melting_point):
+    """判断常温下是否为液体（假设常温为25°C）"""
+    if melting_point is None:
+        return False
+    try:
+        mp = float(melting_point)
+        return mp < 25  # 熔点低于25°C认为是液体
+    except:
+        return False
+
+def sync_calculations(compound_data, mmol=None, mass=None, volume=None, changed_field=None):
+    """同步计算mmol、质量、体积"""
+    if not compound_data:
+        return mmol, mass, volume
+    
+    # 确保数值类型转换
+    try:
+        molecular_weight = float(compound_data.get('molecular_weight', 0))
+        density_select = compound_data.get('density_select', None)
+        density = float(density_select) if density_select is not None else None
+    except (ValueError, TypeError):
+        st.error("分子量或密度数据格式错误，无法进行计算")
+        return mmol, mass, volume
+    
+    if molecular_weight == 0:
+        return mmol, mass, volume
+    
+    try:
+        if changed_field == 'mmol' and mmol is not None:
+            # 根据mmol计算质量
+            mass = (mmol / 1000) * molecular_weight  # mmol转mol再乘分子量
+            # 如果有密度，计算体积
+            if density and density > 0:
+                volume = mass / density
+        
+        elif changed_field == 'mass' and mass is not None:
+            # 根据质量计算mmol
+            mmol = (mass / molecular_weight) * 1000  # 质量除分子量得mol，再转mmol
+            # 如果有密度，计算体积
+            if density and density > 0:
+                volume = mass / density
+        
+        elif changed_field == 'volume' and volume is not None and density and density > 0:
+            # 根据体积计算质量
+            mass = volume * density
+            # 根据质量计算mmol
+            mmol = (mass / molecular_weight) * 1000
+    
+    except Exception as e:
+        st.error(f"计算错误: {str(e)}")
+    
+    return mmol, mass, volume
+
+# 主界面
+col1, col2 = st.columns([1, 2])
+
+with col1:
+    st.subheader("物质查询")
+    query = st.text_input("输入化学式、名称或SMILES:", placeholder="例如: H2O, water, CCO")
+    
+    # 添加直接计算分子量选项
+    calc_mw_only = st.checkbox("仅计算分子量（不查询数据库）", help="勾选此项将跳过数据库查询，仅从SMILES计算分子量")
+    
+    if st.button("查询" if not calc_mw_only else "计算", type="primary"):
+        if query:
+            with st.spinner("正在处理..."):
+                # 如果选择仅计算分子量，直接从SMILES计算
+                if calc_mw_only:
+                    mol_weight = calculate_molecular_weight_from_smiles(query)
+                    if mol_weight:
+                        compound_data = {
+                            'name': "用户输入化合物",
+                            'formula': "从SMILES计算",
+                            'molecular_weight': mol_weight,
+                            'melting_point': None,
+                            'density_src': None,
+                            'melting_point_src': None,
+                            'boiling_point_src': None,
+                            'smiles': query,
+                            "inchi": None,
+                            'found': False
+                        }
+                        st.session_state.compound_data = compound_data
+                        st.success("✅ 分子量计算完成！")
+                    else:
+                        st.error("❌ 输入的SMILES格式无效")
+                        st.session_state.compound_data = None
+                else:
+                    # 原有的查询逻辑
+                    compound = search_compound(query)
+                
+                    if compound is not None:
+                        # 查询到化合物
+                        # 获取PubChem的物理化学性质信息
+                        pubchem_properties = get_pubchem_properties(compound)
+                        
+                        compound_data = {
+                            'name': compound.iupac_name or compound.synonyms[0] if compound.synonyms else "未知",
+                            'formula': compound.molecular_formula,
+                            'molecular_weight': compound.molecular_weight,
+                            'melting_point': getattr(compound, 'melting_point', None),
+                            'density_src': pubchem_properties['density'],
+                            'melting_point_src': pubchem_properties['melting_point'],
+                            'boiling_point_src': pubchem_properties['boiling_point'],
+                            'smiles': compound.canonical_smiles,
+                            "inchi": compound.inchi if hasattr(compound, 'inchi') else None,
+                            'found': True,
+                        }
+                        
+
+                        st.session_state.compound_data = compound_data
+                        
+                        # 显示查询结果信息
+                        if compound_data['density_src'] or compound_data['melting_point_src'] or compound_data['boiling_point_src']:
+                            properties_found = []
+                            if compound_data['density_src']:
+                                properties_found.append("密度")
+                            if compound_data['melting_point_src']:
+                                properties_found.append("熔点")
+                            if compound_data['boiling_point_src']:
+                                properties_found.append("沸点")
+                            st.success(f"✅ 查询成功！（找到{', '.join(properties_found)}信息）")
+                        else:
+                            st.success("✅ 查询成功！（未找到物理性质信息）")
+                    
+                    else:
+                        # 未查询到，检查是否为SMILES
+                        if query:
+                            mol_weight = calculate_molecular_weight_from_smiles(query)
+                            if mol_weight:
+                                compound_data = {
+                                    'name': "未知化合物",
+                                    'formula': "从SMILES计算",
+                                    'molecular_weight': mol_weight,
+                                    'melting_point': None,
+                                    'density_src': None,
+                                    'melting_point_src': None,
+                                    'boiling_point_src': None,
+                                    'smiles': query,
+                                    "inchi": None,
+                                    'found': False
+                                }
+                                st.session_state.compound_data = compound_data
+                                st.warning("⚠️ 未在数据库中找到，但已从SMILES计算分子量")
+                            else:
+                                st.error("❌ 未找到该化合物，且SMILES格式无效")
+                                st.session_state.compound_data = None
+
+with col2:
+    st.subheader("化合物信息")
+    
+    if st.session_state.compound_data:
+        data = st.session_state.compound_data
+        
+        # 显示基本信息
+        info_col1, info_col2 = st.columns(2)
+        
+        with info_col1:
+            st.metric("物质名称", data['name'])
+            try:
+                molecular_weight_value = float(data['molecular_weight'])
+                st.metric("分子量 (g/mol)", f"{molecular_weight_value:.3f}")
+            except (ValueError, TypeError):
+                st.metric("分子量 (g/mol)", "数据格式错误")
+        
+        with info_col2:
+            st.metric("化学式", data['formula'])
+            if data['melting_point']:
+                st.metric("熔点 (°C)", data['melting_point'])
+            # 显示分子结构图
+            if data.get('inchi') or data.get('smiles'):
+                st.markdown("分子结构图")
+                mol_img = generate_molecule_image(inchi=data['inchi'], smiles=data['smiles'])
+                if mol_img:
+                    st.image(mol_img, caption="分子键线式结构图", width=150)
+                else:
+                    st.info("无法生成分子结构图")
+        
+        # 添加熔沸点信息的展开区域
+        if data.get('melting_point_src') or data.get('boiling_point_src'):
+            with st.expander("熔沸点信息", expanded=False):
+                col1, col2 = st.columns(2)
+                with col1:
+                    if data.get('melting_point_src'):
+                        st.markdown("### 熔点数据")
+                        melting_data = data['melting_point_src']
+                        if isinstance(melting_data, list):
+                            for i, mp in enumerate(melting_data, 1):
+                                st.write(f"{i}. {mp}")
+                        else:
+                            st.write(melting_data)
+                with col2:
+                    if data.get('boiling_point_src'):
+                        st.markdown("### 沸点数据")
+                        boiling_data = data['boiling_point_src']
+                        if isinstance(boiling_data, list):
+                            for i, bp in enumerate(boiling_data, 1):
+                                st.write(f"{i}. {bp}")
+                        else:
+                            st.write(boiling_data)
+        
+        # 判断是否为液体
+        melting_data = data['melting_point_src']
+        if isinstance(melting_data, list) and len(melting_data) > 0:
+            import re
+            melting_point = re.search(r'\d*\.\d+', melting_data[0])
+            if melting_point:
+                melting_point = float(melting_point.group())
+            is_liquid = is_liquid_at_room_temp(melting_point)
+        else:
+            is_liquid = False
+
+        # 检测值变化并执行计算
+        def handle_change(field_name, new_value, current_value):
+            try:
+                # 确保都转换为浮点数
+                new_value = float(new_value) if new_value is not None else 0.0
+                current_value = float(current_value) if current_value is not None else 0.0
+                
+                if abs(new_value - current_value) > 1e-6:  # 避免浮点数比较问题
+                    # 同步计算 - 确保数据类型正确
+                    try:
+                        calc_data = {
+                            'molecular_weight': float(data['molecular_weight']),
+                            'density_select': float(st.session_state.get('density_select', 0)) if (show_density and st.session_state.get('density_select')) else None
+                        }
+                    except (ValueError, TypeError):
+                        st.error("化合物数据格式错误，无法进行计算")
+                        return
+                    
+                    mmol_calc = mass_calc = volume_calc = 0.0
+                    
+                    if field_name == 'mmol':
+                        mmol_calc, mass_calc, volume_calc = sync_calculations(
+                            calc_data, new_value, None, None, 'mmol'
+                        )
+                    elif field_name == 'mass':
+                        mmol_calc, mass_calc, volume_calc = sync_calculations(
+                            calc_data, None, new_value, None, 'mass'
+                        )
+                    elif field_name == 'volume':
+                        mmol_calc, mass_calc, volume_calc = sync_calculations(
+                            calc_data, None, None, new_value, 'volume'
+                        )
+                    elif field_name == 'density':
+                        # 密度变化时，如果已有质量，重新计算体积；如果已有体积，重新计算质量
+                        current_mass = st.session_state.mass_val
+                        current_volume = st.session_state.volume_val
+                        
+                        if current_mass > 0:
+                            # 根据质量重新计算体积
+                            mmol_calc, mass_calc, volume_calc = sync_calculations(
+                                calc_data, None, current_mass, None, 'mass'
+                            )
+                        elif current_volume > 0:
+                            # 根据体积重新计算质量
+                            mmol_calc, mass_calc, volume_calc = sync_calculations(
+                                calc_data, None, None, current_volume, 'volume'
+                            )
+                        else:
+                            return  # 没有质量或体积数据，无需重新计算
+                    
+                    # 更新session state
+                    st.session_state.mmol_val = float(mmol_calc) if mmol_calc is not None else 0.0
+                    st.session_state.mass_val = float(mass_calc) if mass_calc is not None else 0.0
+                    st.session_state.volume_val = float(volume_calc) if volume_calc is not None else 0.0
+                    st.session_state.last_changed = field_name
+                    
+                    # 强制刷新页面以更新输入框的值
+                    if field_name != 'density':  # 密度变化时不需要rerun，因为已经在密度输入处理中rerun了
+                        st.rerun()
+            except (ValueError, TypeError) as e:
+                st.error(f"数值转换错误: {str(e)}")
+                return
+        
+        # 密度显示选项
+        show_density = False
+        if data['density_src']:
+            if is_liquid:
+                show_density = st.checkbox("显示密度信息", value=True)
+            else:
+                show_density = st.checkbox("显示密度信息", value=False)
+            
+            if show_density:
+                import re
+                
+                # 初始化密度值在session state中
+                if 'density_select' not in st.session_state:
+                    st.session_state.density_select = None
+                if 'density_input_value' not in st.session_state:
+                    st.session_state.density_input_value = 0.0
+                
+                density_data = data['density_src']
+                # print(density_data)
+                
+                # 如果密度是列表且长度>1，让用户选择
+                if isinstance(density_data, list) and len(density_data) > 1:
+                    st.markdown("**选择密度数据：**")
+                    
+                    # 为每个密度选项提取数值并显示
+                    density_options = []
+                    density_values = []
+                    
+                    for i, density_str in enumerate(density_data):
+                        # 使用正则表达式提取密度数值
+                        match = re.search(r'\d*\.\d+', str(density_str))
+                        if match:
+                            extracted_value = float(match.group())
+                            density_options.append(f"{extracted_value:.3f}: {density_str}")
+                            density_values.append(extracted_value)
+                        else:
+                            density_options.append(f"0.000: {density_str} (无法提取数值)")
+                            density_values.append(None)
+                    
+                    # 用户选择密度
+                    selected_index = st.selectbox(
+                        "选择要使用的密度数据:",
+                        range(len(density_options)),
+                        format_func=lambda x: density_options[x],
+                        key="density_selector"
+                    )
+                    
+                    # 获取选中的密度值
+                    if density_values[selected_index] is not None:
+                        selected_density_value = density_values[selected_index]
+                        st.session_state.density_select = selected_density_value
+                        
+                        # 显示并允许用户修改密度值
+                        st.markdown("**密度值 (可修改)：**")
+                        new_density = st.number_input(
+                            "密度 (g/mL)",
+                            min_value=0.0,
+                            value=float(st.session_state.density_select),
+                            step=0.001,
+                            format="%.3f",
+                            key="density_input",
+                            help="选择的密度值，可以手动修改"
+                        )
+                        
+                        # 检测密度值变化
+                        if abs(new_density - st.session_state.density_input_value) > 1e-6:
+                            st.session_state.density_select = new_density
+                            st.session_state.density_input_value = new_density
+                            # 更新compound_data中的密度值用于计算
+                            st.session_state.compound_data['density_select'] = new_density
+                            handle_change('density', 1, 0)
+                            st.rerun()
+                    
+                    else:
+                        st.error("所选密度数据无法提取有效数值")
+                
+                # 如果密度是单个值或列表长度为1
+                else:
+                    try:
+                        if isinstance(density_data, list):
+                            density_str = str(density_data[0])
+                        else:
+                            density_str = str(density_data)
+                        
+                        # 提取密度数值
+                        match = re.search(r'\d*\.\d+', density_str)
+                        if match:
+                            density_value = float(match.group())
+                            st.session_state.density_select = density_value
+                            
+                            # 显示并允许用户修改密度值
+                            st.markdown("**密度值 (可修改)：**")
+                            new_density = st.number_input(
+                                "密度 (g/mL)",
+                                min_value=0.0,
+                                value=float(st.session_state.density_select),
+                                step=0.001,
+                                format="%.3f",
+                                key="density_input_single",
+                                help="提取的密度值，可以手动修改"
+                            )
+                            
+                            # 检测密度值变化
+                            if abs(new_density - st.session_state.density_input_value) > 1e-6:
+                                st.session_state.density_select = new_density
+                                st.session_state.density_input_value = new_density
+                                # 更新compound_data中的密度值用于计算
+                                st.session_state.compound_data['density_select'] = new_density
+                                handle_change('density', 1, 0)
+                                st.rerun()
+                        else:
+                            st.error("无法从密度数据中提取有效数值")
+                    except (ValueError, TypeError):
+                        st.error("密度数据格式错误")
+        
+        st.markdown("---")
+        
+        # 计算器部分
+        st.subheader("用量计算器")
+        
+        # 初始化值
+        if 'mmol_val' not in st.session_state:
+            st.session_state.mmol_val = 0.0
+        if 'mass_val' not in st.session_state:
+            st.session_state.mass_val = 0.0
+        if 'volume_val' not in st.session_state:
+            st.session_state.volume_val = 0.0
+        if 'last_changed' not in st.session_state:
+            st.session_state.last_changed = None
+        
+        # 创建响应式列布局
+        density_select = st.session_state.get('density_select')
+        if show_density and density_select is not None:
+            calc_col1, calc_col2, calc_col3 = st.columns([1, 1, 1])
+        else:
+            calc_col1, calc_col2 = st.columns([1, 1])
+            calc_col3 = None
+        
+        
+        with calc_col1:
+            st.markdown("**物质的量**")
+            new_mmol = st.number_input(
+                "用量 (mmol)",
+                min_value=0.0,
+                value=float(st.session_state.mmol_val),
+                step=0.1,
+                format="%.3f",
+                key="mmol_input",
+                help="输入或计算得到的物质的量，单位：毫摩尔"
+            )
+            
+            
+            # 检测mmol变化
+            if st.session_state.last_changed != 'mmol':
+                handle_change('mmol', new_mmol, st.session_state.mmol_val)
+        
+        with calc_col2:
+            st.markdown("**质量**")
+            new_mass = st.number_input(
+                "质量 (g)",
+                min_value=0.0,
+                value=float(st.session_state.mass_val),
+                step=0.001,
+                format="%.3f",
+                key="mass_input",
+                help="输入或计算得到的质量，单位：克"
+            )
+            
+            # 检测mass变化
+            if st.session_state.last_changed != 'mass':
+                handle_change('mass', new_mass, st.session_state.mass_val)
+        
+        if calc_col3 is not None:
+            with calc_col3:
+                st.markdown("**体积**")
+                new_volume = st.number_input(
+                    "体积 (mL)",
+                    min_value=0.0,
+                    value=float(st.session_state.volume_val),
+                    step=0.01,
+                    format="%.3f",
+                    key="volume_input",
+                    help="输入或计算得到的体积，单位：毫升"
+                )
+                
+                # 检测volume变化
+                if st.session_state.last_changed != 'volume':
+                    handle_change('volume', new_volume, st.session_state.volume_val)
+        
+        # 重置last_changed状态
+        st.session_state.last_changed = None
+        
+
+        # 清零按钮
+        if st.button("清零所有数值", type="secondary"):
+            st.session_state.mmol_val = 0.0
+            st.session_state.mass_val = 0.0
+            st.session_state.volume_val = 0.0
+            st.session_state.last_changed = None
+            st.rerun()
+            st.session_state.mmol_val = 0.0
+            st.session_state.mass_val = 0.0
+            st.session_state.volume_val = 0.0
+            st.rerun()
+    
+    else:
+        st.info("👆 请在左侧输入要查询的化学物质")