889 lines
34 KiB
Python
889 lines
34 KiB
Python
import molmass
|
||
import streamlit as st
|
||
import pubchempy as pcp
|
||
import re
|
||
from typing import Optional, Dict, List, cast
|
||
import requests
|
||
import pandas as pd
|
||
import numpy as np
|
||
import traceback
|
||
|
||
class PubChemCompound:
|
||
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")
|
||
self.boiling_point = extra.get("boiling_point")
|
||
else:
|
||
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"""
|
||
try:
|
||
# 初始化返回数据
|
||
properties:Dict[str, Optional[List[str]]] = {
|
||
'density': None,
|
||
'melting_point': None,
|
||
'boiling_point': None
|
||
}
|
||
|
||
# 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 search_compound(query: str, search_type: str = "name"):
|
||
"""
|
||
根据不同类型搜索化合物
|
||
|
||
Args:
|
||
query: 搜索词
|
||
search_type: 搜索类型 ("name", "formula", "smiles")
|
||
|
||
Returns:
|
||
PubChem Compound对象或None
|
||
"""
|
||
try:
|
||
if search_type == "name":
|
||
compounds = pcp.get_compounds(query, 'name')
|
||
elif search_type == "formula":
|
||
compounds = pcp.get_compounds(query, 'formula')
|
||
elif search_type == "smiles":
|
||
compounds = pcp.get_compounds(query, 'smiles')
|
||
else:
|
||
return None
|
||
|
||
if compounds is not None and len(compounds) > 0:
|
||
return compounds[0] # 返回第一个匹配的化合物
|
||
return None
|
||
except Exception as e:
|
||
st.error(f"搜索出错: {str(e)}")
|
||
return None
|
||
|
||
|
||
def get_structure_image(cid: int, width: int = 300, height: int = 300):
|
||
"""
|
||
获取化合物的2D结构图
|
||
|
||
Args:
|
||
cid: PubChem CID
|
||
width: 图片宽度
|
||
height: 图片高度
|
||
|
||
Returns:
|
||
url
|
||
"""
|
||
url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/{cid}/PNG?record_type=2d&image_size={width}x{height}"
|
||
return url
|
||
|
||
|
||
def extract_density_value(density_text: str) -> Optional[float]:
|
||
"""
|
||
从密度文本中提取数值
|
||
|
||
Args:
|
||
density_text: 密度描述文本
|
||
|
||
Returns:
|
||
提取的密度数值或None
|
||
"""
|
||
# 使用正则表达式提取数字
|
||
pattern = r'(\d*\.\d+|\d+\.\d*|\d+)'
|
||
matches = re.findall(pattern, density_text)
|
||
if matches:
|
||
try:
|
||
return float(matches[0])
|
||
except ValueError:
|
||
return None
|
||
return None
|
||
|
||
|
||
def calculate_properties(molecular_weight: float, amount_mmol: Optional[float] = None,
|
||
mass_g: Optional[float] = None, volume_ml: Optional[float] = None,
|
||
density: Optional[float] = None):
|
||
"""
|
||
计算用量、质量、体积之间的关系
|
||
|
||
Args:
|
||
molecular_weight: 分子量 (g/mol)
|
||
amount_mmol: 用量 (mmol)
|
||
mass_g: 质量 (g)
|
||
volume_ml: 体积 (mL)
|
||
density: 密度 (g/mL)
|
||
|
||
Returns:
|
||
计算结果字典
|
||
"""
|
||
result = {
|
||
'amount_mmol': amount_mmol,
|
||
'mass_g': mass_g,
|
||
'volume_ml': volume_ml
|
||
}
|
||
|
||
# 如果有用量和分子量，计算质量
|
||
if amount_mmol is not None and molecular_weight:
|
||
result['mass_g'] = amount_mmol * molecular_weight / 1000
|
||
|
||
# 如果有质量和分子量，计算用量
|
||
if mass_g is not None and molecular_weight:
|
||
result['amount_mmol'] = mass_g * 1000 / molecular_weight
|
||
|
||
# 如果有质量和密度，计算体积
|
||
if result['mass_g'] is not None and density is not None and density > 0:
|
||
result['volume_ml'] = result['mass_g'] / density
|
||
|
||
# 如果有体积和密度，计算质量
|
||
if volume_ml is not None and density is not None and density > 0:
|
||
result['mass_g'] = volume_ml * density
|
||
result["amount_mmol"] = result['mass_g'] * 1000 / molecular_weight
|
||
|
||
return result
|
||
|
||
|
||
def reaction_table_page():
|
||
"""反应表格页面"""
|
||
st.header("反应表格")
|
||
|
||
with st.expander("**使用说明**", expanded=False):
|
||
st.markdown('''在下方的表格中，您可以输入反应数据，程序会尝试计算其余各项。当量为0时，该物质不参与当量计算。
|
||
### 立即计算
|
||
|
||
选中`立即计算`选项后，输入后立即尝试计算修改部分，您可以实时查看计算结果。但请注意，请勿同时修改多项内容。如果输入某项后计算未正确进行，这是潜在的缺陷，请反馈。
|
||
|
||
不保证在您主动修改计算结果后程序能正确处理（例如，程序算出质量后您主动修改），通常这会伴随着警告，但也有可能遗漏某些情况。
|
||
|
||
### 延迟计算
|
||
|
||
不选中`立即计算`后，在完成输入后，您可以点击“计算”按钮，程序会尝试计算所有可用的结果。
|
||
|
||
程序在计算时会检查是否有冗余数据，例如同时给定分子量、用量、质量，并拒绝在这种情况下计算。您可以选中`不使用检查`选项来禁用检查，但请保证数据自洽（即使得所有已知量之间的关系成立），否则会发生未定义行为。
|
||
|
||
如果计算后您想要修改或补充内容再次计算，请选中`不使用检查`选项。
|
||
''')
|
||
with st.expander("关于未定义行为"):
|
||
st.markdown('''程序内部计算顺序为
|
||
1. n -> mass
|
||
2. mass -> n
|
||
3. mass -> volumn
|
||
4. volumn -> mass
|
||
5. mass -> n
|
||
6. eqiv -> n
|
||
7. n -> mass
|
||
8. mass -> volumn
|
||
|
||
如果存在不自洽的数据，您可以通过上述内容预测程序行为。但这不应该在实际使用中依赖，因为在不同版本下实现可能发生变化。
|
||
|
||
''')
|
||
|
||
# 初始化数据
|
||
if 'reaction_data' not in st.session_state:
|
||
df = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[
|
||
"物质",
|
||
"分子量",
|
||
"当量",
|
||
"用量(mmol)",
|
||
"质量(g)",
|
||
"密度(g/mL)",
|
||
"体积(mL)",
|
||
"备注"
|
||
],dtype="float")
|
||
df["物质"] = df["物质"].astype("string")
|
||
df["备注"] = df["备注"].astype("string")
|
||
st.session_state.reaction_data = df
|
||
|
||
|
||
st.info(f"💡 当量为0时，该物质不参与当量计算。")
|
||
use_on_change = st.checkbox("立即计算", value=True)
|
||
if not use_on_change:
|
||
st.checkbox("不使用检查", value=False,key="no_check",)
|
||
st.button("计算",on_click=calc_reaction_data,type="primary")
|
||
|
||
# 使用data_editor创建可编辑表格
|
||
edited_data = st.data_editor(
|
||
st.session_state.reaction_data,
|
||
num_rows="dynamic",
|
||
use_container_width=True,
|
||
column_config={
|
||
"物质": st.column_config.TextColumn("物质", width="medium"),
|
||
"分子量": st.column_config.NumberColumn(
|
||
"分子量",
|
||
format="%.4f",
|
||
min_value=0.0,
|
||
step=0.0001
|
||
),
|
||
"当量": st.column_config.NumberColumn(
|
||
"当量",
|
||
format="%.2f",
|
||
min_value=0.0,
|
||
step=0.1,
|
||
help="当量为0时不参与当量计算"
|
||
),
|
||
"用量(mmol)": st.column_config.NumberColumn(
|
||
"用量(mmol)",
|
||
format="%.3f",
|
||
min_value=0.0,
|
||
step=0.001
|
||
),
|
||
"质量(g)": st.column_config.NumberColumn(
|
||
"质量(g)",
|
||
format="%.6f",
|
||
min_value=0.0,
|
||
step=0.000001
|
||
),
|
||
"密度(g/mL)": st.column_config.NumberColumn(
|
||
"密度(g/mL)",
|
||
format="%.3f",
|
||
min_value=0.0,
|
||
step=0.001
|
||
),
|
||
"体积(mL)": st.column_config.NumberColumn(
|
||
"体积(mL)",
|
||
format="%.6f",
|
||
min_value=0.0,
|
||
step=0.000001
|
||
),
|
||
"备注": st.column_config.TextColumn("备注", width="medium")
|
||
},
|
||
key="reaction_table",
|
||
on_change=recalculate_reaction_data if use_on_change else None
|
||
)
|
||
|
||
if not use_on_change and isinstance(edited_data, pd.DataFrame):
|
||
st.session_state.static_reaction_data = edited_data
|
||
|
||
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):
|
||
st.session_state.reaction_data = edited_data
|
||
st.session_state.reaction_table_refresh = 2
|
||
st.rerun()
|
||
|
||
def get_mass_safe(chemical_name: str) -> float:
|
||
try:
|
||
mass = molmass.Formula(chemical_name).mass
|
||
return mass
|
||
except Exception as e:
|
||
return float("nan")
|
||
|
||
def calc_reaction_data():
|
||
try:
|
||
df: pd.DataFrame = st.session_state.get("static_reaction_data",None)
|
||
if not isinstance(df, pd.DataFrame):
|
||
st.error("反应数据格式不正确")
|
||
raise ValueError("reaction_data must be a DataFrame")
|
||
df.columns = ["name","mw","eq","mol","mass","rho","vol","note"]
|
||
|
||
# validate
|
||
if not st.session_state.get("no_check",False):
|
||
if any(df["mw"].notna() & df["mol"].notna() & df["mass"].notna()):
|
||
st.error("分子量、物质的量和质量不能同时存在")
|
||
raise ValueError
|
||
if any((df["mass"].notna() | (df["mw"].notna() & df["mol"].notna())) & df["vol"].notna() & df["rho"].notna()):
|
||
st.error("质量、体积和密度不能同时存在或可求")
|
||
raise ValueError
|
||
|
||
fil = df["mw"].isna() & df["name"].notna()
|
||
df.loc[fil, "mw"] = df[fil]["name"].apply(get_mass_safe)
|
||
|
||
# mol -> mass
|
||
fil = df["mw"].notna() & df["mol"].notna()
|
||
df.loc[fil, "mass"] = df[fil]["mol"] * df[f"{'mw'}"] / 1000.0 # mmol -> mol，再乘以 g/mol
|
||
|
||
# mass -> mol
|
||
fil = df["mw"].notna() & df["mass"].notna()
|
||
df.loc[fil, "mol"] = df[fil]["mass"] * 1000.0 / df[f"{'mw'}"] # g -> mol，再除以 g/mol
|
||
|
||
# mass -> vol
|
||
fil = df["mass"].notna() & df["rho"].notna()
|
||
df.loc[fil, "vol"] = df[fil]["mass"] / df[fil]["rho"] # g -> mL，再除以 g/mL
|
||
|
||
# vol -> mass
|
||
fil = df["vol"].notna() & df["rho"].notna()
|
||
df.loc[fil, "mass"] = df[fil]["vol"] * df[fil]["rho"] # mL -> g，再乘以 g/mL
|
||
|
||
# mass -> mol
|
||
fil = df["mw"].notna() & df["mass"].notna()
|
||
df.loc[fil, "mol"] = df[fil]["mass"] * 1000.0 / df[f"{'mw'}"] # g -> mol，再除以 g/mol
|
||
|
||
eql = df[(df["eq"] > 0) & (df["mol"] > 0)]
|
||
if not st.session_state.get("no_check",False):
|
||
if eql.shape[0] > 1:
|
||
st.error("对于当量存在物质，只允许一个物质设置用量、质量或体积")
|
||
raise ValueError
|
||
if eql.shape[0] == 0 and not df[(df["eq"] > 0)].empty:
|
||
st.error("设置了当量，但是均没有设置用量、质量或体积")
|
||
raise ValueError
|
||
if not eql.empty:
|
||
ref = eql.iloc[0]
|
||
base = ref["mol"]/ref["eq"]
|
||
eqfil = df["eq"] > 0
|
||
df.loc[eqfil, "mol"] = df[eqfil]["eq"] * base
|
||
|
||
fil = df["mw"].notna() & eqfil
|
||
df.loc[fil, "mass"] = df[fil]["mol"] * df[f"{'mw'}"] / 1000.0 # mmol -> mol，再乘以 g/mol
|
||
|
||
fil = df["rho"].notna() & df["mass"].notna() & eqfil
|
||
df.loc[fil, "vol"] = df[fil]["mass"] / df[fil]["rho"] # g -> mL，再除以 g/mL
|
||
|
||
|
||
|
||
except Exception as e:
|
||
# if "df" in locals():
|
||
# st.session_state.reaction_data = df
|
||
st.error("计算过程中出错，表格可能有误")
|
||
print("calc_reaction_data error:", traceback.format_exc())
|
||
return
|
||
finally:
|
||
if "df" in locals():
|
||
df.columns = [
|
||
"物质",
|
||
"分子量",
|
||
"当量",
|
||
"用量(mmol)",
|
||
"质量(g)",
|
||
"密度(g/mL)",
|
||
"体积(mL)",
|
||
"备注"
|
||
]
|
||
st.session_state.reaction_data = df
|
||
|
||
def recalculate_reaction_data():
|
||
"""根据最近一次编辑的行及当量，推算其他未编辑行的用量，并更新质量/体积。"""
|
||
try:
|
||
edits = st.session_state.get("reaction_table")
|
||
df = st.session_state.get("reaction_data")
|
||
|
||
# 基本校验
|
||
if df is None or not isinstance(df, pd.DataFrame):
|
||
return
|
||
|
||
# 仅当从 data_editor 拿到变更字典时才处理
|
||
if not isinstance(edits, dict):
|
||
return
|
||
|
||
# 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
|
||
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)
|
||
for del_idx in edits.get("deleted_rows", []) or []:
|
||
try:
|
||
df.drop(index=int(del_idx), inplace=True)
|
||
except Exception:
|
||
pass
|
||
if (edits.get("deleted_rows") or []):
|
||
df.reset_index(drop=True, inplace=True)
|
||
|
||
|
||
edited_rows = edits.get("edited_rows", {}) or {}
|
||
if not edited_rows:
|
||
st.session_state.reaction_data = df
|
||
print("No edited rows found, skipping recalculation.")
|
||
return
|
||
if len(edited_rows) > 1:
|
||
st.session_state.reaction_table_refresh = 1
|
||
return
|
||
|
||
# 将编辑内容先写回到 DataFrame，记录“最后编辑的行”作为基准行
|
||
edited_indices = []
|
||
edited = {}
|
||
for idx_str, changes in edited_rows.items():
|
||
try:
|
||
i = int(idx_str)
|
||
except Exception:
|
||
# 有些情况下索引就是 int
|
||
i = idx_str
|
||
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":
|
||
if val != 0:
|
||
example = df[(df["当量"] > 0) & (df["用量(mmol)"] > 0)]
|
||
if example.size > 0:
|
||
j=0
|
||
tmp = example.iloc[j]
|
||
while tmp.name == i:
|
||
j+=1
|
||
tmp = example.iloc[j]
|
||
sing = tmp['用量(mmol)']/tmp["当量"]
|
||
edited["用量(mmol)"] = sing * edited["当量"]
|
||
|
||
basis_idx = edited_indices[-1] # 以最后一条编辑为本次基准
|
||
|
||
|
||
# 数值清洗工具
|
||
def _to_float(x):
|
||
try:
|
||
if x is None:
|
||
return None
|
||
# 处理 NaN/空串
|
||
try:
|
||
import pandas as _pd
|
||
if _pd.isna(x):
|
||
return None
|
||
except Exception:
|
||
pass
|
||
s = str(x).strip()
|
||
if s == "":
|
||
return None
|
||
return float(s)
|
||
except Exception:
|
||
return None
|
||
|
||
# 基准行的自洽计算（用量/质量/体积）
|
||
|
||
brow = df.loc[basis_idx]
|
||
|
||
if "物质" in edited.keys() and pd.isna(brow["分子量"]) and "分子量" not in edited.keys():
|
||
df.loc[basis_idx, "分子量"] = get_mass_safe(edited["物质"])
|
||
|
||
if "密度(g/mL)" in edited.keys():
|
||
if _to_float(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 _to_float(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:
|
||
print(brow)
|
||
st.error("当质量和体积同时存在时，修改密度为未定义行为。")
|
||
raise ValueError
|
||
|
||
if "分子量" in edited.keys():
|
||
if all(pd.notna(brow[["质量(g)","用量(mmol)"]])):
|
||
st.error("当质量和用量同时存在时，修改分子量为未定义行为。")
|
||
raise ValueError
|
||
if pd.notna(brow.get("质量(g)")):
|
||
edited["质量(g)"] = _to_float(brow.get("质量(g)"))
|
||
if pd.notna(brow.get("用量(mmol)")):
|
||
edited["用量(mmol)"] = _to_float(brow.get("用量(mmol)"))
|
||
|
||
|
||
b_mw = _to_float(brow.get("分子量"))
|
||
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,
|
||
amount_mmol=b_amount,
|
||
mass_g=b_mass,
|
||
volume_ml=b_volume,
|
||
density=b_density,
|
||
)
|
||
|
||
_v = props.get("amount_mmol")
|
||
if isinstance(_v, (int, float)):
|
||
df.at[basis_idx, "用量(mmol)"] = round(float(_v), 6)
|
||
_v = props.get("mass_g")
|
||
if isinstance(_v, (int, float)):
|
||
df.at[basis_idx, "质量(g)"] = round(float(_v), 6)
|
||
_v = props.get("volume_ml")
|
||
if isinstance(_v, (int, float)):
|
||
df.at[basis_idx, "体积(mL)"] = round(float(_v), 6)
|
||
|
||
|
||
# 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):
|
||
st.session_state.reaction_data = df
|
||
return
|
||
|
||
b_amount_final = _to_float(df.at[basis_idx, "用量(mmol)"])
|
||
if b_amount_final is None:
|
||
st.session_state.reaction_data = df
|
||
return
|
||
|
||
base_per_eq = b_amount_final / b_eq
|
||
|
||
|
||
# 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)):
|
||
if j == basis_idx:
|
||
continue
|
||
if j in edited_indices:
|
||
# 本次被用户直接修改的行不改动
|
||
continue
|
||
eq_j = _to_float(df.at[j, "当量"]) if "当量" in df.columns else None
|
||
if not (eq_j and eq_j > 0):
|
||
continue
|
||
|
||
amt_j = base_per_eq * eq_j
|
||
df.at[j, "用量(mmol)"] = round(amt_j, 6)
|
||
|
||
mw_j = _to_float(df.at[j, "分子量"]) if "分子量" in df.columns else None
|
||
if mw_j:
|
||
mass_j = amt_j * mw_j / 1000.0 # mmol -> mol，再乘以 g/mol
|
||
df.at[j, "质量(g)"] = round(mass_j, 6)
|
||
|
||
dens_j = _to_float(df.at[j, "密度(g/mL)"]) if "密度(g/mL)" in df.columns else None
|
||
if dens_j and dens_j > 0:
|
||
vol_j = mass_j / dens_j
|
||
df.at[j, "体积(mL)"] = round(vol_j, 6)
|
||
# 持久化
|
||
st.session_state.reaction_data = df
|
||
except Exception as e:
|
||
# raise e
|
||
st.warning("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):
|
||
"""将化合物添加到反应中"""
|
||
d = {
|
||
"物质":compound.formula,
|
||
"分子量":compound.exact_mass,
|
||
"当量":None,
|
||
"用量(mmol)":None,
|
||
"质量(g)":None,
|
||
"密度(g/mL)":st.session_state.get("custom_density",None),
|
||
"体积(mL)":None,
|
||
"备注":compound.name
|
||
}
|
||
st.session_state.reaction_data = pd.concat([st.session_state.reaction_data, pd.DataFrame([d])], ignore_index=True)
|
||
st.success("化合物已添加到反应中")
|
||
|
||
def compound_search_page():
|
||
"""化合物搜索页面"""
|
||
# 输入区域
|
||
|
||
|
||
with st.expander("**使用说明**"):
|
||
st.markdown("""
|
||
1. **选择搜索类型**:
|
||
- 名称: 输入化合物的常用名称或IUPAC名称
|
||
- 化学式: 输入分子式 (如 C2H6O)
|
||
- SMILES: 输入SMILES字符串 (如 CCO)
|
||
|
||
2. **输入查询条件**: 在输入框中输入相应的查询词
|
||
|
||
3. **点击搜索**: 系统将从PubChem数据库中查询匹配的化合物
|
||
|
||
4. **查看结果**:
|
||
- 基本信息包括名称、化学式、分子量和2D结构图
|
||
- 密度和熔沸点信息可在展开区域查看
|
||
- 计算器可帮助您计算用量、质量和体积的关系
|
||
|
||
### 示例查询
|
||
- **名称**: ethanol, water, glucose
|
||
- **化学式**: C2H6O, H2O, C6H12O6
|
||
- **SMILES**: CCO, O, C(C1C(C(C(C(O1)O)O)O)O)O
|
||
""")
|
||
|
||
st.header("查询条件")
|
||
col1, col2 = st.columns([1, 2])
|
||
|
||
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",
|
||
mp.keys(),
|
||
format_func=lambda x: mp[x]
|
||
)
|
||
|
||
with col2:
|
||
# 输入搜索词
|
||
query = st.text_input(
|
||
f"输入{mp[search_type]}",
|
||
placeholder="例如: ethanol, C2H6O, CCO"
|
||
)
|
||
|
||
search_button = st.button("🔍 搜索", type="primary")
|
||
|
||
# 主要内容区域
|
||
if search_button and query:
|
||
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:
|
||
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:
|
||
compound = st.session_state.compound
|
||
st.button("添加到反应", on_click=add_compound_to_reaction, args=(compound,))
|
||
|
||
# 基本信息展示
|
||
col1, col2 = st.columns(2)
|
||
|
||
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")
|
||
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
|
||
|
||
|
||
# st.table(info_data)
|
||
|
||
with col2:
|
||
st.header("🖼️ 2D结构图")
|
||
if hasattr(compound, 'cid') and compound.cid:
|
||
structure_img = get_structure_image(compound.cid)
|
||
if structure_img:
|
||
st.image(structure_img, caption=f"CID: {compound.cid}")
|
||
else:
|
||
st.warning("无法获取结构图")
|
||
else:
|
||
st.warning("无CID信息，无法获取结构图")
|
||
|
||
# 扩展信息
|
||
st.markdown("---")
|
||
|
||
# 密度信息
|
||
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
|
||
if 'selected_density_idx' not in st.session_state:
|
||
st.session_state.selected_density_idx = 0
|
||
if 'custom_density' not in st.session_state:
|
||
st.session_state.custom_density = None
|
||
|
||
# 显示密度选项
|
||
density_options = compound.density
|
||
selected_idx = st.radio(
|
||
"选择要使用的密度数据:",
|
||
range(len(density_options)),
|
||
format_func=lambda x: density_options[x],
|
||
key="density_radio",
|
||
index=st.session_state.selected_density_idx
|
||
)
|
||
|
||
# 提取密度数值
|
||
selected_density_text = density_options[selected_idx]
|
||
extracted_density = extract_density_value(selected_density_text)
|
||
|
||
custom_density = st.number_input(
|
||
"密度值 (g/mL):",
|
||
value=extracted_density if extracted_density else 1.0,
|
||
# min_value=0.001,
|
||
# max_value=50.0,
|
||
step=0.001,
|
||
format="%.3f",
|
||
key="custom_density_input"
|
||
)
|
||
st.session_state.custom_density = custom_density
|
||
st.session_state.selected_density_idx = selected_idx
|
||
else:
|
||
st.session_state.custom_density = None
|
||
|
||
# 熔沸点信息
|
||
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}")
|
||
else:
|
||
st.warning("未找到熔点数据")
|
||
|
||
with col2:
|
||
st.subheader("沸点")
|
||
if compound.boiling_point:
|
||
for bp in compound.boiling_point:
|
||
st.write(f"• {bp}")
|
||
else:
|
||
st.warning("未找到沸点数据")
|
||
|
||
# 计算器
|
||
st.markdown("---")
|
||
st.header("🧮 用量计算器")
|
||
|
||
if compound.exact_mass:
|
||
# 初始化session_state中的计算器数值
|
||
if 'calc_amount' not in st.session_state:
|
||
st.session_state.calc_amount = None
|
||
if 'calc_mass' not in st.session_state:
|
||
st.session_state.calc_mass = None
|
||
if 'calc_volume' not in st.session_state:
|
||
st.session_state.calc_volume = None
|
||
|
||
col1, col2, col3 = st.columns(3)
|
||
|
||
with col1:
|
||
amount_mmol = st.number_input(
|
||
"用量 (mmol)",
|
||
min_value=0.0,
|
||
value=st.session_state.calc_amount if st.session_state.calc_amount else 0.0,
|
||
step=0.1,
|
||
format="%.3f",
|
||
key="amount_input",
|
||
)
|
||
|
||
with col2:
|
||
mass_g = st.number_input(
|
||
"质量 (g)",
|
||
min_value=0.0,
|
||
value=st.session_state.calc_mass if st.session_state.calc_mass else 0.0,
|
||
step=0.001,
|
||
format="%.6f",
|
||
key="mass_input"
|
||
)
|
||
|
||
with col3:
|
||
# 只有在有密度数据时才显示体积输入
|
||
if st.session_state.get('custom_density'):
|
||
volume_ml = st.number_input(
|
||
"体积 (mL)",
|
||
min_value=0.0,
|
||
value=st.session_state.calc_volume if st.session_state.calc_volume else 0.0,
|
||
step=0.001,
|
||
format="%.6f",
|
||
key="volume_input"
|
||
)
|
||
else:
|
||
volume_ml = None
|
||
|
||
# 检测哪个值发生了变化并重新计算
|
||
current_values = {
|
||
'amount': amount_mmol if amount_mmol!=st.session_state.calc_amount else None,
|
||
'mass': mass_g if mass_g != st.session_state.calc_mass else None,
|
||
'volume': volume_ml if volume_ml and volume_ml != st.session_state.calc_volume else None
|
||
}
|
||
|
||
# 执行计算
|
||
if any(current_values.values()):
|
||
density = st.session_state.get('custom_density')
|
||
results = calculate_properties(
|
||
molecular_weight=compound.exact_mass,
|
||
amount_mmol=current_values['amount'],
|
||
mass_g=current_values['mass'],
|
||
volume_ml=current_values['volume'],
|
||
density=density
|
||
)
|
||
|
||
# 更新session_state
|
||
st.session_state.calc_amount = results['amount_mmol']
|
||
st.session_state.calc_mass = results['mass_g']
|
||
st.session_state.calc_volume = results['volume_ml']
|
||
print(f"计算结果: {results}")
|
||
st.rerun()
|
||
else:
|
||
st.warning("无分子量数据，无法进行计算")
|
||
|
||
|
||
|
||
|
||
def main():
|
||
st.set_page_config(
|
||
page_title="有机合成用量计算工具",
|
||
page_icon="🧪",
|
||
layout="wide"
|
||
)
|
||
|
||
# 侧边栏导航
|
||
with st.sidebar:
|
||
page = st.radio(
|
||
"选择功能页面",
|
||
["化合物查询", "反应表格"],
|
||
index=0
|
||
)
|
||
|
||
# 根据选择显示不同页面
|
||
if page == "化合物查询":
|
||
compound_search_page()
|
||
elif page == "反应表格":
|
||
reaction_table_page()
|
||
|
||
|
||
if __name__ == "__main__":
|
||
main()
|