From 547f36a074c495a8f9bc6ac3a9a7286039885211 Mon Sep 17 00:00:00 2001 From: flt6 <1404262047@qq.com> Date: Tue, 19 Aug 2025 23:29:18 +0800 Subject: [PATCH] reaction table --- mw_tool/pubchem_tool.py | 152 ++++++++++++++++++++++++---------------- 1 file changed, 92 insertions(+), 60 deletions(-) diff --git a/mw_tool/pubchem_tool.py b/mw_tool/pubchem_tool.py index f612f6f..dc005bd 100644 --- a/mw_tool/pubchem_tool.py +++ b/mw_tool/pubchem_tool.py @@ -1,3 +1,4 @@ +import molmass import streamlit as st import pubchempy as pcp import re @@ -10,13 +11,23 @@ import pandas as pd import numpy as np class PubChemCompound: - - def __init__(self, compound: pcp.Compound, extra: Optional[Dict[str, Optional[List[str]]]] = None): - self.cid = compound.cid - self.name = compound.iupac_name - self.formula = compound.molecular_formula - self.smiles = compound.isomeric_smiles - self.exact_mass = float(compound.exact_mass) if compound.exact_mass else None + def __init__(self, + compound: Optional[pcp.Compound]=None, + extra: Optional[Dict[str, Optional[List[str]]]] = None, + **kwargs + ): + if compound: + self.cid = compound.cid + self.name = compound.iupac_name + self.formula = compound.molecular_formula + self.smiles = compound.isomeric_smiles + self.exact_mass = float(compound.exact_mass) if compound.exact_mass else None + else: + self.cid = None + self.name = None + self.formula = None + self.smiles = None + self.exact_mass = None if extra: self.density = extra.get("density") self.melting_point = extra.get("melting_point") @@ -25,6 +36,7 @@ class PubChemCompound: self.density = None self.melting_point = None self.boiling_point = None + self.__dict__.update(kwargs) # 允许传入其他属性 def get_pubchem_properties(cid:str) -> Dict[str, Optional[List[str]]]: """从PubChem获取密度、熔点、沸点信息""" @@ -210,7 +222,11 @@ def reaction_table_page(): st.write("### 反应物质表格") st.info("💡 当量为0时，该物质不参与当量计算。修改任意数值时会自动重新计算相关参数。") - + use_on_change = st.selectbox("是否立即刷新", options=["是", "否"], index=0) + + def raise_NotImplementedError(info=None): + """占位函数，避免未实现的回调错误""" + raise NotImplementedError("暂未实现延迟计算") # 使用data_editor创建可编辑表格 edited_data = st.data_editor( st.session_state.reaction_data, @@ -258,11 +274,12 @@ def reaction_table_page(): "备注": st.column_config.TextColumn("备注", width="medium") }, key="reaction_table", - on_change=recalculate_reaction_data + on_change=recalculate_reaction_data if use_on_change == "是" else raise_NotImplementedError ) if st.session_state.get("reaction_table_refresh",0) == 2: st.warning("发生多个编辑，无法计算。") + st.warning("由于计算失败，当前表格内容可能存在错误。") st.session_state.reaction_table_refresh = 0 if st.session_state.get("reaction_table_refresh",0): @@ -288,12 +305,10 @@ def recalculate_reaction_data(): # 仅当从 data_editor 拿到变更字典时才处理 if not isinstance(edits, dict): return - print(1,edits) # 处理新增/删除行（若有） for new_row in edits.get("added_rows", []) or []: # 对象列名对齐现有表头 - print(new_row) if isinstance(new_row, dict): to_add = {col: new_row.get(col, None) for col in df.columns} df = pd.concat([df, pd.DataFrame([to_add])], ignore_index=True) @@ -327,15 +342,15 @@ def recalculate_reaction_data(): edited_indices.append(i) for col, val in changes.items(): if col in df.columns: + df.loc[i, col] = val edited[col] = val + # if col in ["用量(mmol)","质量(g)","体积(mL)","密度(g/mL)","当量"]: if col == "当量": - df.loc[i, col] = val if val != 0: example = df[(df["当量"] > 0) & (df["用量(mmol)"] > 0)] if example.size > 0: j=0 tmp = example.iloc[j] - print(tmp.name) while tmp.name == i: j+=1 tmp = example.iloc[j] @@ -344,7 +359,6 @@ def recalculate_reaction_data(): basis_idx = edited_indices[-1] # 以最后一条编辑为本次基准 - print(1,df) # 数值清洗工具 def _to_float(x): @@ -366,14 +380,25 @@ def recalculate_reaction_data(): return None # 基准行的自洽计算（用量/质量/体积） - assert edited + brow = df.loc[basis_idx] + if "密度(g/mL)" in edited.keys(): + df.loc[basis_idx, "密度(g/mL)"] = edited["密度(g/mL)"] + if brow.get("体积(mL)") is None and "质量(g)" in brow.keys(): + edited["质量(g)"] = _to_float(brow.get("质量(g)")) + elif brow.get("质量(g)") is None and "体积(mL)" in brow.keys(): + edited["体积(mL)"] = _to_float(brow.get("体积(mL)")) + else: + st.error("当质量和体积同时存在时，修改密度为未定义行为。") + st.warning("由于计算失败，当前表格内容可能存在错误。") + return + b_mw = _to_float(brow.get("分子量")) - b_density = _to_float(brow.get("密度(g/mL)")) - b_amount = edited.get("用量(mmol)",None) - b_mass = edited.get("质量(g)",None) - b_volume = edited.get("体积(mL)",None) - b_eq = edited.get("当量",_to_float(brow.get("当量"))) + b_density = edited.get("密度(g/mL)", _to_float(brow.get("密度(g/mL)"))) + b_amount = edited.get("用量(mmol)", None) + b_mass = edited.get("质量(g)", None) + b_volume = edited.get("体积(mL)", None) + b_eq = _to_float(brow.get("当量")) props = calculate_properties( molecular_weight=b_mw if b_mw else 0, @@ -393,7 +418,6 @@ def recalculate_reaction_data(): if isinstance(_v, (int, float)): df.at[basis_idx, "体积(mL)"] = round(float(_v), 6) - print(2,df) # 基准行当量为 0 或不可用，则不进行当量联动计算 if not (b_eq and b_eq > 0): @@ -407,7 +431,6 @@ def recalculate_reaction_data(): base_per_eq = b_amount_final / b_eq - print(3,df) # 按当量推算其他“未编辑行”的用量，并据此计算质量/体积 for j in range(len(df)): @@ -432,11 +455,11 @@ def recalculate_reaction_data(): if dens_j and dens_j > 0: vol_j = mass_j / dens_j df.at[j, "体积(mL)"] = round(vol_j, 6) - print(4,df) # 持久化 st.session_state.reaction_data = df except Exception as e: - raise e + # raise e + st.error("重新计算反应数据时出错，表格可能有误") print("recalculate_reaction_data error:", e) def add_compound_to_reaction(compound:PubChemCompound): @@ -463,16 +486,17 @@ def compound_search_page(): with col1: # 选择搜索类型 + mp = {"name": "名称", "formula": "化学式", "smiles": "SMILES","calc":"化学式（本地计算）"} search_type = st.selectbox( "选择搜索类型", - ["name", "formula", "smiles"], - format_func=lambda x: {"name": "名称", "formula": "化学式", "smiles": "SMILES"}[x] + mp.keys(), + format_func=lambda x: mp[x] ) with col2: # 输入搜索词 query = st.text_input( - f"输入{'名称' if search_type == 'name' else '化学式' if search_type == 'formula' else 'SMILES'}", + f"输入{mp[search_type]}", placeholder="例如: ethanol, C2H6O, CCO" ) @@ -480,18 +504,34 @@ def compound_search_page(): # 主要内容区域 if search_button and query: - with st.spinner("正在搜索..."): - _compound = search_compound(query, search_type) - - if _compound is not None: - st.info("找到匹配的化合物，正在获取详细信息...") - # 在session_state中存储化合物信息 - additional_props = get_pubchem_properties(str(_compound.cid)) - st.session_state.compound = PubChemCompound(cast(pcp.Compound, _compound), additional_props) - + if search_type == "calc": + try: + mass = molmass.Formula(query).mass + st.session_state.compound = PubChemCompound(exact_mass=mass, formula=query) + except Exception as e: + st.error(f"计算分子量时出错: {e}") else: - st.error("未找到匹配的化合物，请检查输入并重试。") - return + with st.spinner("正在搜索..."): + _compound = search_compound(query, search_type) + + print(_compound,search_type) + + if _compound is not None: + st.info("找到匹配的化合物，正在获取详细信息...") + # 在session_state中存储化合物信息 + additional_props = get_pubchem_properties(str(_compound.cid)) + st.session_state.compound = PubChemCompound(cast(pcp.Compound, _compound), additional_props) + + elif search_type == "formula": + try: + mass = molmass.Formula(query).mass + st.session_state.compound = PubChemCompound(exact_mass=mass, formula=query) + print(mass) + st.info("根据化学式计算得到分子量") + except Exception as e: + st.error(f"计算分子量时出错: {e}") + else: + st.error("未找到匹配的化合物，请检查输入并重试。") # 如果session_state中有化合物信息，显示结果 if hasattr(st.session_state, 'compound') and st.session_state.compound: @@ -503,21 +543,14 @@ def compound_search_page(): with col1: st.header("📊 基本信息") - + st.metric("物质名称", compound.name or "未知") st.metric("化学式", compound.formula or "未知") st.metric("分子量", f"{compound.exact_mass:.4f} g/mol" if compound.exact_mass else "未知") - st.markdown(f"[**访问PubChem页面**](https://pubchem.ncbi.nlm.nih.gov/compound/{compound.cid})") + if compound.cid: + st.markdown(f"[**访问PubChem页面**](https://pubchem.ncbi.nlm.nih.gov/compound/{compound.cid})") # 创建信息表格 - info_data = { - "属性": ["物质名称", "化学式", "分子量 (Exact Mass)", "CID"], - "值": [ - compound.name or "未知", - compound.formula or "未知", - f"{compound.exact_mass:.4f} g/mol" if compound.exact_mass else "未知", - str(compound.cid) - ] - } + # st.table(info_data) @@ -536,8 +569,8 @@ def compound_search_page(): st.markdown("---") # 密度信息 - with st.expander("📏 密度信息", expanded=False): - if compound.density: + if compound.density: + with st.expander("📏 密度信息", expanded=False): st.subheader("可用密度数据:") # 初始化session_state中的密度选择 @@ -571,16 +604,16 @@ def compound_search_page(): ) st.session_state.custom_density = custom_density st.session_state.selected_density_idx = selected_idx - else: - st.warning("未找到密度数据") - st.session_state.custom_density = None + else: + st.session_state.custom_density = None # 熔沸点信息 - with st.expander("🌡️ 熔沸点信息", expanded=False): - col1, col2 = st.columns(2) - - with col1: - st.subheader("熔点") + if compound.melting_point or compound.boiling_point: + with st.expander("🌡️ 熔沸点信息", expanded=False): + col1, col2 = st.columns(2) + + with col1: + st.subheader("熔点") if compound.melting_point: for mp in compound.melting_point: st.write(f"• {mp}") @@ -643,7 +676,6 @@ def compound_search_page(): ) else: volume_ml = None - st.info("需要密度数据才能计算体积") # 检测哪个值发生了变化并重新计算 current_values = {