import streamlit as st import pubchempy as pcp from rdkit import Chem from rdkit.Chem import rdMolDescriptors 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: st.error("使用smiles精确查询失败") # 尝试通过化学式搜索 if not (isinstance(compounds, list) and len(compounds) != 0): # 尝试通过名称搜索 try: compounds = pcp.get_compounds(query, 'name', listkey_count=3) except Exception: st.error("使用名称查询失败") if not (isinstance(compounds, list) and len(compounds) != 0): try: compounds = pcp.get_compounds(query, 'formula', listkey_count=3) except Exception: st.error("使用化学式精确查询失败") if isinstance(compounds, list) and len(compounds) > 0: st.info("成功查询物质基本信息，正在获取更多数据。") return compounds[0] else: return None except Exception as e: st.error(f"搜索时发生错误: {str(e)}") # raise 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""" return None 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 } 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?heading=Experimental+Properties" data = requests.get(url, timeout=3).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, 'cid': compound.cid, 'formula': compound.molecular_formula, 'molecular_weight': compound.molecular_weight, "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.get("cid"): st.markdown("### 其他数据") st.page_link(f"https://pubchem.ncbi.nlm.nih.gov/compound/{data['cid']}",label="**访问PubChem**") st.image(f"https://pubchem.ncbi.nlm.nih.gov/image/imgsrv.fcgi?cid={data['cid']}&t=s","结构式") # st.button("访问PubChem",on_click=lambda :st.dire) # 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")