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reaction table

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flt6
2025-08-19 23:29:18 +08:00
parent 08ba942ae6
commit 547f36a074
1 changed files with 92 additions and 60 deletions
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mw_tool/pubchem_tool.py
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@ -1,3 +1,4 @@
import molmass
import streamlit as st import streamlit as st
import pubchempy as pcp import pubchempy as pcp
import re import re
@ -10,13 +11,23 @@ import pandas as pd
import numpy as np import numpy as np
class PubChemCompound: class PubChemCompound:
def __init__(self,
def __init__(self, compound: pcp.Compound, extra: Optional[Dict[str, Optional[List[str]]]] = None): compound: Optional[pcp.Compound]=None,
self.cid = compound.cid extra: Optional[Dict[str, Optional[List[str]]]] = None,
self.name = compound.iupac_name **kwargs
self.formula = compound.molecular_formula ):
self.smiles = compound.isomeric_smiles if compound:
self.exact_mass = float(compound.exact_mass) if compound.exact_mass else 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
else:
self.cid = None
self.name = None
self.formula = None
self.smiles = None
self.exact_mass = None
if extra: if extra:
self.density = extra.get("density") self.density = extra.get("density")
self.melting_point = extra.get("melting_point") self.melting_point = extra.get("melting_point")
@ -25,6 +36,7 @@ class PubChemCompound:
self.density = None self.density = None
self.melting_point = None self.melting_point = None
self.boiling_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]]]: def get_pubchem_properties(cid:str) -> Dict[str, Optional[List[str]]]:
"""从PubChem获取密度、熔点、沸点信息""" """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.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。") 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 # 使用data_editor创建可编辑表格
edited_data = st.data_editor( edited_data = st.data_editor(
st.session_state.reaction_data, st.session_state.reaction_data,
@ -258,11 +274,12 @@ def reaction_table_page():
"备注": st.column_config.TextColumn("备注", width="medium") "备注": st.column_config.TextColumn("备注", width="medium")
}, },
key="reaction_table", 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: if st.session_state.get("reaction_table_refresh",0) == 2:
st.warning("发生多个编辑，无法计算。") 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 st.session_state.reaction_table_refresh = 0
if st.session_state.get("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 # 仅当从 data_editor 拿到变更字典时才处理
if not isinstance(edits, dict): if not isinstance(edits, dict):
return return
print(1,edits)
# 处理新增/删除行（若有） # 处理新增/删除行（若有）
for new_row in edits.get("added_rows", []) or []: for new_row in edits.get("added_rows", []) or []:
# 对象列名对齐现有表头 # 对象列名对齐现有表头
print(new_row)
if isinstance(new_row, dict): if isinstance(new_row, dict):
to_add = {col: new_row.get(col, None) for col in df.columns} to_add = {col: new_row.get(col, None) for col in df.columns}
df = pd.concat([df, pd.DataFrame([to_add])], ignore_index=True) df = pd.concat([df, pd.DataFrame([to_add])], ignore_index=True)
@ -327,15 +342,15 @@ def recalculate_reaction_data():
edited_indices.append(i) edited_indices.append(i)
for col, val in changes.items(): for col, val in changes.items():
if col in df.columns: if col in df.columns:
df.loc[i, col] = val
edited[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": if col == "当量":
df.loc[i, col] = val
if val != 0: if val != 0:
example = df[(df["当量"] > 0) & (df["用量(mmol)"] > 0)] example = df[(df["当量"] > 0) & (df["用量(mmol)"] > 0)]
if example.size > 0: if example.size > 0:
j=0 j=0
tmp = example.iloc[j] tmp = example.iloc[j]
print(tmp.name)
while tmp.name == i: while tmp.name == i:
j+=1 j+=1
tmp = example.iloc[j] 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 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 # 数值清洗工具
def _to_float(x): def _to_float(x):
@ -366,14 +380,25 @@ def recalculate_reaction_data():
return None return None
# 基准行的自洽计算（用量/质量/体积） # 基准行的自洽计算（用量/质量/体积）
assert edited
brow = df.loc[basis_idx] 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_mw = _to_float(brow.get("分子量"))
b_density = _to_float(brow.get("密度(g/mL)")) 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_amount = edited.get("用量(mmol)", None)
b_mass = edited.get("质量(g)",None) b_mass = edited.get("质量(g)", None)
b_volume = edited.get("体积(mL)",None) b_volume = edited.get("体积(mL)", None)
b_eq = edited.get("当量",_to_float(brow.get("当量"))) b_eq = _to_float(brow.get("当量"))
props = calculate_properties( props = calculate_properties(
molecular_weight=b_mw if b_mw else 0, molecular_weight=b_mw if b_mw else 0,
@ -393,7 +418,6 @@ def recalculate_reaction_data():
if isinstance(_v, (int, float)): if isinstance(_v, (int, float)):
df.at[basis_idx, "体积(mL)"] = round(float(_v), 6) 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 # 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): if not (b_eq and b_eq > 0):
@ -407,7 +431,6 @@ def recalculate_reaction_data():
base_per_eq = b_amount_final / b_eq 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 # 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)): for j in range(len(df)):
@ -432,11 +455,11 @@ def recalculate_reaction_data():
if dens_j and dens_j > 0: if dens_j and dens_j > 0:
vol_j = mass_j / dens_j vol_j = mass_j / dens_j
df.at[j, "体积(mL)"] = round(vol_j, 6) df.at[j, "体积(mL)"] = round(vol_j, 6)
print(4,df)
# 持久化 # 持久化
st.session_state.reaction_data = df st.session_state.reaction_data = df
except Exception as e: 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) print("recalculate_reaction_data error:", e)
def add_compound_to_reaction(compound:PubChemCompound): def add_compound_to_reaction(compound:PubChemCompound):
@ -463,16 +486,17 @@ def compound_search_page():
with col1: with col1:
# 选择搜索类型 # 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( search_type = st.selectbox(
"选择搜索类型", "选择搜索类型",
["name", "formula", "smiles"], mp.keys(),
format_func=lambda x: {"name": "名称", "formula": "化学式", "smiles": "SMILES"}[x] format_func=lambda x: mp[x]
) )
with col2: with col2:
# 输入搜索词 # 输入搜索词
query = st.text_input( 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" placeholder="例如: ethanol, C2H6O, CCO"
) )
@ -480,18 +504,34 @@ def compound_search_page():
# 主要内容区域 # 主要内容区域
if search_button and query: if search_button and query:
with st.spinner("正在搜索..."): if search_type == "calc":
_compound = search_compound(query, search_type) try:
mass = molmass.Formula(query).mass
if _compound is not None: st.session_state.compound = PubChemCompound(exact_mass=mass, formula=query)
st.info("找到匹配的化合物，正在获取详细信息...") except Exception as e:
# 在session_state中存储化合物信息 st.error(f"计算分子量时出错: {e}")
additional_props = get_pubchem_properties(str(_compound.cid))
st.session_state.compound = PubChemCompound(cast(pcp.Compound, _compound), additional_props)
else: else:
st.error("未找到匹配的化合物，请检查输入并重试。") with st.spinner("正在搜索..."):
return _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 # 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: if hasattr(st.session_state, 'compound') and st.session_state.compound:
@ -503,21 +543,14 @@ def compound_search_page():
with col1: with col1:
st.header("📊 基本信息") st.header("📊 基本信息")
st.metric("物质名称", compound.name or "未知") st.metric("物质名称", compound.name or "未知")
st.metric("化学式", compound.formula 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.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 # 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) # st.table(info_data)
@ -536,8 +569,8 @@ def compound_search_page():
st.markdown("---") st.markdown("---")
# 密度信息 # 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:") st.subheader("可用密度数据:")
# 初始化session_state中的密度选择 # 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.custom_density = custom_density
st.session_state.selected_density_idx = selected_idx st.session_state.selected_density_idx = selected_idx
else: else:
st.warning("未找到密度数据") st.session_state.custom_density = None
st.session_state.custom_density = None
# 熔沸点信息 # 熔沸点信息
with st.expander("🌡️ 熔沸点信息", expanded=False): if compound.melting_point or compound.boiling_point:
col1, col2 = st.columns(2) with st.expander("🌡️ 熔沸点信息", expanded=False):
col1, col2 = st.columns(2)
with col1:
st.subheader("熔点") with col1:
st.subheader("熔点")
if compound.melting_point: if compound.melting_point:
for mp in compound.melting_point: for mp in compound.melting_point:
st.write(f"• {mp}") st.write(f"• {mp}")
@ -643,7 +676,6 @@ def compound_search_page():
) )
else: else:
volume_ml = None 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 # 检测哪个值发生了变化并重新计算
current_values = { current_values = {