From eadf4820c3f8985b01e2d6e36fe36216e88daac6 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Mon, 4 Aug 2025 16:04:38 +0800
Subject: [PATCH 01/15] reaction cord

---
 cord/main.py        | 189 ++++++++++++++++++++++++++++++++++++++++++++
 cord/pyproject.toml |  12 +++
 2 files changed, 201 insertions(+)
 create mode 100644 cord/main.py
 create mode 100644 cord/pyproject.toml

diff --git a/cord/main.py b/cord/main.py
new file mode 100644
index 0000000..80c90fa
--- /dev/null
+++ b/cord/main.py
@@ -0,0 +1,189 @@
+from matplotlib import pyplot as plt
+import pandas as pd
+import numpy as np
+import io
+import streamlit as st
+# import scienceplots
+
+# plt.style.use(['nature', 'no-latex',"cjk-sc-font"])
+plt.rcParams['font.family'] = 'sans-serif'
+plt.rcParams['font.sans-serif'] = ['SimHei']  # 设置中文字体
+plt.rcParams['axes.unicode_minus'] = False  # 解决负号显示问题
+
+def cubic_bezier_with_zero_derivatives(p0, p1, t_array, influence_factor):
+    """
+    创建三次贝塞尔曲线，确保起点和终点的导数为0
+    
+    参数:
+    p0: 起点 [x0, y0]
+    p1: 终点 [x1, y1]
+    t_array: 参数数组 (0到1)
+    influence_factor: 影响因子，控制控制点的位置
+    
+    返回:
+    x_array, y_array: 贝塞尔曲线上的点
+    """
+    x0, y0 = p0
+    x1, y1 = p1
+    
+    # 计算控制点，确保起点和终点导数为0
+    # 控制点位置基于影响因子和两点间距离
+    dx = x1 - x0
+    
+    # 第一个控制点：在起点右侧，y坐标与起点相同（确保起点导数为0）
+    p1_control = [x0 + dx * influence_factor[0], y0]
+    
+    # 第二个控制点：在终点左侧，y坐标与终点相同（确保终点导数为0）
+    p2_control = [x1 - dx * influence_factor[1], y1]
+    
+    # 计算贝塞尔曲线
+    x_bezier = ((1-t_array)**3 * x0 + 
+                3*(1-t_array)**2 * t_array * p1_control[0] + 
+                3*(1-t_array) * t_array**2 * p2_control[0] + 
+                t_array**3 * x1)
+    
+    y_bezier = ((1-t_array)**3 * y0 + 
+                3*(1-t_array)**2 * t_array * p1_control[1] + 
+                3*(1-t_array) * t_array**2 * p2_control[1] + 
+                t_array**3 * y1)
+    
+    return x_bezier, y_bezier
+
+# @st.cache_resource
+def plot_reaction_coordinate(changed=None, _lines=None):
+    """
+    绘制反应坐标图
+    """
+    # if changed is not None:
+    #     if _lines is None:
+    #         raise ValueError("Lines must be provided when changing a slider.")
+    #     lines = _lines
+    #     i = changed//2
+    #     x,y = lines[i].get_data()
+    #     p1=x[0],y[0]
+    #     p2=x[-1],y[-1]
+    #     print(INFLU_FACTORS[i*2+1:i*2+3])
+    #     line = cubic_bezier_with_zero_derivatives(p1,p2, np.linspace(0, 1, 300), INFLU_FACTORS[i*2+1:i*2+3])
+    #     # lines[i].set_data([],[])
+    #     lines[i].set_data(line[0], line[1])
+    #     return
+    
+    
+    
+    lines = []
+    fig,ax1 = plt.subplots(figsize=(9, 6))
+
+    last=(-1,-1)
+    
+    maxy = data["Energy"].max()
+    miny = data["Energy"].min()
+    varyy = maxy - miny
+    
+    for i in range(data.shape[0]):
+        line:pd.Series = data.loc[i]
+        if last == (-1,-1):
+            last = (1, line["Energy"])
+            if not pd.isna(line["Name"]):
+                ax1.annotate(str(line["Name"]), (1, line["Energy"]+varyy*0.03), ha='center')
+        else:
+            p1 = last[0]+2,line["Energy"]
+            x,y = cubic_bezier_with_zero_derivatives(last,p1, np.linspace(0, 1, 300), INFLU_FACTORS[(i*2-2):i*2])
+            l = ax1.plot(x, y, "-", color="black")[0]
+            lines.append(l)
+            if not pd.isna(line["Name"]):
+                p = p1[0],p1[1]+varyy*0.03
+                ax1.annotate(str(line["Name"]), p, ha='center')
+            last = p1
+        
+        
+
+    ax1.set_xlabel("Reaction Coordinate")
+    ax1.xaxis.set_ticks([])
+    ax1.set_ylabel("Energy (Hartree)")
+    ax1.set_ylim(miny-varyy*0.1, maxy+varyy*0.1)
+    return fig,lines
+
+# 创建图形和坐标轴
+
+def callback_gen(x):
+    def callback():
+        global INFLU_FACTORS
+        INFLU_FACTORS[x-1] = st.session_state.get(f'slider_{x}', 0.5)
+        plot_reaction_coordinate(changed=x, _lines=lines)
+
+    return callback
+
+def on_save():
+    global out_file
+    # for slider in slides:
+    # slider.ax.set_visible(False)
+    plt.draw()
+    plt.tight_layout()
+    out_file = io.BytesIO()
+    fig.savefig(out_file, format=st.session_state.get("export_format", ".tiff")[1:], dpi=300, bbox_inches='tight')
+    out_file.seek(0)
+    return out_file.getvalue()
+
+@st.cache_resource
+def load_data(file):
+    # 读取数据文件
+    if file is not None:
+        try:
+            data = pd.read_excel(file) if file.name.endswith((".xlsx", ".xls")) else pd.read_csv(file)
+        except Exception as e:
+            st.error(f"Error reading file: {e}")
+            exit()
+    else:
+        exit()
+
+    num_factors = data.shape[0] * 2
+    INFLU_FACTORS = [0.5] * data.shape[0] * 2  # 动态创建数组
+
+
+    return data, INFLU_FACTORS
+
+
+out_file = io.BytesIO()
+st.set_page_config(
+    page_title="反应坐标绘制",
+    page_icon=":chart_with_upwards_trend:",
+    layout="centered",
+    initial_sidebar_state="expanded"
+)
+st.title("反应坐标绘制")
+st.write("---")
+col1,col2 = st.columns([0.7,0.3],gap="medium")
+
+with col1:
+    file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"])
+    data, INFLU_FACTORS = load_data(file)
+
+    fig,lines = plot_reaction_coordinate()
+    stfig = st.pyplot(fig,False)
+    st.selectbox("导出文件拓展名",[".tiff",".pdf",".png",".pgf"],key="export_format")
+    st.download_button(
+            label="Download Plot",
+            data=on_save(),
+            file_name="reaction_coordinate"+st.session_state.get("export_format", ".tiff"),
+            # mime="image/tiff"
+        )
+with col2:
+    st.write("调整滑块以改变反应坐标图曲线形状。")
+    for i in range(data.shape[0]):
+        if i!=0:
+            st.slider(
+                f'{data.loc[i,"Name"]} 左',
+                0.0, 1.0, value=INFLU_FACTORS[i*2-1],
+                key=f'slider_{i*2}',
+                on_change=callback_gen(i*2)
+            )
+        if i!= data.shape[0] - 1:
+            st.slider(
+                f'{data.loc[i,"Name"]} 右',
+                0.0, 1.0, value=INFLU_FACTORS[i*2],
+                key=f'slider_{i*2+1}',
+                on_change=callback_gen(i*2+1)
+            )
+
+st.write("---")
+st.dataframe(data)
diff --git a/cord/pyproject.toml b/cord/pyproject.toml
new file mode 100644
index 0000000..a63ea70
--- /dev/null
+++ b/cord/pyproject.toml
@@ -0,0 +1,12 @@
+[project]
+name = "tmp2"
+version = "0.1.0"
+description = "Add your description here"
+readme = "README.md"
+requires-python = ">=3.10"
+dependencies = [
+    "matplotlib>=3.10.5",
+    "openpyxl>=3.1.5",
+    "pandas>=2.3.1",
+    "streamlit>=1.47.1",
+]

From e3eb7aeeec9d67d271fcfca30705db3fce226ca6 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Mon, 4 Aug 2025 16:10:57 +0800
Subject: [PATCH 02/15] fix Reaction cord

---
 .gitignore          |  4 +++-
 cord/pyproject.toml |  3 +--
 mw_tool/main.py     | 10 +++++++---
 3 files changed, 11 insertions(+), 6 deletions(-)

diff --git a/.gitignore b/.gitignore
index 53c67e9..9b9be86 100644
--- a/.gitignore
+++ b/.gitignore
@@ -6,4 +6,6 @@ __pycache__
 *.mp3
 *.mp4
 *.log
-test
\ No newline at end of file
+test
+.venv
+uv.lock
\ No newline at end of file
diff --git a/cord/pyproject.toml b/cord/pyproject.toml
index a63ea70..1ecab29 100644
--- a/cord/pyproject.toml
+++ b/cord/pyproject.toml
@@ -1,8 +1,7 @@
 [project]
-name = "tmp2"
+name = "Reaction-Cord"
 version = "0.1.0"
 description = "Add your description here"
-readme = "README.md"
 requires-python = ">=3.10"
 dependencies = [
     "matplotlib>=3.10.5",
diff --git a/mw_tool/main.py b/mw_tool/main.py
index 2d2b024..319d686 100644
--- a/mw_tool/main.py
+++ b/mw_tool/main.py
@@ -25,14 +25,18 @@ def search_compound(query):
         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 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:
             st.info("成功查询物质基本信息，正在获取更多数据。")

From 2a81a49540c06f895e3927a1db3b5ae091a0756d Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Mon, 4 Aug 2025 16:21:40 +0800
Subject: [PATCH 03/15] Reaction fix

---
 cord/pyproject.toml   | 11 -----------
 cord/requirements.txt |  4 ++++
 2 files changed, 4 insertions(+), 11 deletions(-)
 delete mode 100644 cord/pyproject.toml
 create mode 100644 cord/requirements.txt

diff --git a/cord/pyproject.toml b/cord/pyproject.toml
deleted file mode 100644
index 1ecab29..0000000
--- a/cord/pyproject.toml
+++ /dev/null
@@ -1,11 +0,0 @@
-[project]
-name = "Reaction-Cord"
-version = "0.1.0"
-description = "Add your description here"
-requires-python = ">=3.10"
-dependencies = [
-    "matplotlib>=3.10.5",
-    "openpyxl>=3.1.5",
-    "pandas>=2.3.1",
-    "streamlit>=1.47.1",
-]
diff --git a/cord/requirements.txt b/cord/requirements.txt
new file mode 100644
index 0000000..d7d4701
--- /dev/null
+++ b/cord/requirements.txt
@@ -0,0 +1,4 @@
+matplotlib>=3.10.5
+openpyxl>=3.1.5
+pandas>=2.3.1
+streamlit>=1.47.1
\ No newline at end of file

From b2026d6d94ad6991696ddb7acf7f890efb8e5d64 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Mon, 4 Aug 2025 16:26:48 +0800
Subject: [PATCH 04/15] mw_tool fix

---
 mw_tool/main.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/mw_tool/main.py b/mw_tool/main.py
index 319d686..b8449b4 100644
--- a/mw_tool/main.py
+++ b/mw_tool/main.py
@@ -227,9 +227,9 @@ with col1:
                             'found': False
                         }
                         st.session_state.compound_data = compound_data
-                        st.success("✅ 分子量计算完成！")
+                        st.success("分子量计算完成！")
                     else:
-                        st.error("❌ 输入的SMILES格式无效")
+                        st.error("输入的SMILES格式无效")
                         st.session_state.compound_data = None
                 else:
                     # 原有的查询逻辑
@@ -265,9 +265,9 @@ with col1:
                                 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）")
+                            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）")
+                            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
@@ -630,4 +630,4 @@ with col2:
             st.rerun()
     
     else:
-        st.info("👆 请在左侧输入要查询的化学物质")
+        st.info("请在左侧输入要查询的化学物质")

From c92340afd39cf6d445506d913beea6d51ca1542d Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Thu, 7 Aug 2025 21:16:12 +0800
Subject: [PATCH 05/15] Reaction enhance

---
 cord/main.py | 65 ++++++++++++++++++++++++++++++----------------------
 1 file changed, 37 insertions(+), 28 deletions(-)

diff --git a/cord/main.py b/cord/main.py
index 80c90fa..2097ef7 100644
--- a/cord/main.py
+++ b/cord/main.py
@@ -54,27 +54,13 @@ def plot_reaction_coordinate(changed=None, _lines=None):
     """
     绘制反应坐标图
     """
-    # if changed is not None:
-    #     if _lines is None:
-    #         raise ValueError("Lines must be provided when changing a slider.")
-    #     lines = _lines
-    #     i = changed//2
-    #     x,y = lines[i].get_data()
-    #     p1=x[0],y[0]
-    #     p2=x[-1],y[-1]
-    #     print(INFLU_FACTORS[i*2+1:i*2+3])
-    #     line = cubic_bezier_with_zero_derivatives(p1,p2, np.linspace(0, 1, 300), INFLU_FACTORS[i*2+1:i*2+3])
-    #     # lines[i].set_data([],[])
-    #     lines[i].set_data(line[0], line[1])
-    #     return
-    
-    
-    
+     
     lines = []
     fig,ax1 = plt.subplots(figsize=(9, 6))
 
     last=(-1,-1)
     
+    
     maxy = data["Energy"].max()
     miny = data["Energy"].min()
     varyy = maxy - miny
@@ -84,14 +70,14 @@ def plot_reaction_coordinate(changed=None, _lines=None):
         if last == (-1,-1):
             last = (1, line["Energy"])
             if not pd.isna(line["Name"]):
-                ax1.annotate(str(line["Name"]), (1, line["Energy"]+varyy*0.03), ha='center')
+                ax1.annotate(str(line["Name"]), (1, line["Energy"]+varyy*K_POS[i]), ha='center')
         else:
             p1 = last[0]+2,line["Energy"]
             x,y = cubic_bezier_with_zero_derivatives(last,p1, np.linspace(0, 1, 300), INFLU_FACTORS[(i*2-2):i*2])
             l = ax1.plot(x, y, "-", color="black")[0]
             lines.append(l)
             if not pd.isna(line["Name"]):
-                p = p1[0],p1[1]+varyy*0.03
+                p = p1[0],p1[1]+varyy*K_POS[i]
                 ax1.annotate(str(line["Name"]), p, ha='center')
             last = p1
         
@@ -99,17 +85,23 @@ def plot_reaction_coordinate(changed=None, _lines=None):
 
     ax1.set_xlabel("Reaction Coordinate")
     ax1.xaxis.set_ticks([])
-    ax1.set_ylabel("Energy (Hartree)")
+    ax1.set_ylabel("Energy (kcal/mol)")
     ax1.set_ylim(miny-varyy*0.1, maxy+varyy*0.1)
     return fig,lines
 
 # 创建图形和坐标轴
 
-def callback_gen(x):
-    def callback():
-        global INFLU_FACTORS
-        INFLU_FACTORS[x-1] = st.session_state.get(f'slider_{x}', 0.5)
-        plot_reaction_coordinate(changed=x, _lines=lines)
+def callback_gen(x,typ=0):
+    if typ:
+        def callback():
+            global K_POS
+            K_POS[x] = st.session_state.get(f'text_slider_{x}', 0.05)
+            plot_reaction_coordinate(changed=x, _lines=lines)
+    else:
+        def callback():
+            global INFLU_FACTORS
+            INFLU_FACTORS[x-1] = st.session_state.get(f'slider_{x}', 0.5)
+            plot_reaction_coordinate(changed=x, _lines=lines)
 
     return callback
 
@@ -138,25 +130,32 @@ def load_data(file):
 
     num_factors = data.shape[0] * 2
     INFLU_FACTORS = [0.5] * data.shape[0] * 2  # 动态创建数组
+    
+    ene = data["Energy"].to_numpy()
+    K_POS = np.where(ene[1:]>ene[:1],0.03,-0.05)
+    K_POS = [-0.05] + K_POS.tolist()
+    st.info(K_POS)
 
+    data["Energy"] -= data["Energy"][0]
+    data["Energy"]*=627.509
 
-    return data, INFLU_FACTORS
+    return data, INFLU_FACTORS,K_POS
 
 
 out_file = io.BytesIO()
 st.set_page_config(
     page_title="反应坐标绘制",
     page_icon=":chart_with_upwards_trend:",
-    layout="centered",
+    layout="wide",
     initial_sidebar_state="expanded"
 )
 st.title("反应坐标绘制")
 st.write("---")
-col1,col2 = st.columns([0.7,0.3],gap="medium")
+col1,col2,col3 = st.columns([0.4,0.25,0.25],gap="medium")
 
 with col1:
     file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"])
-    data, INFLU_FACTORS = load_data(file)
+    data, INFLU_FACTORS,K_POS = load_data(file)
 
     fig,lines = plot_reaction_coordinate()
     stfig = st.pyplot(fig,False)
@@ -185,5 +184,15 @@ with col2:
                 on_change=callback_gen(i*2+1)
             )
 
+with col3:
+    st.write("调整参数以改变文字位置。")
+    for i in range(data.shape[0]):
+        st.slider(
+            f'{data.loc[i,"Name"]}',
+            -0.1, 0.1, value=K_POS[i],
+            key=f'text_slider_{i}',
+            on_change=callback_gen(i,1)
+        )
+
 st.write("---")
 st.dataframe(data)

From 33e2aaa79af570121e8d7bcd686082d38065cfd9 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Thu, 7 Aug 2025 21:24:04 +0800
Subject: [PATCH 06/15] Reaction enhance

---
 cord/main.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/cord/main.py b/cord/main.py
index 2097ef7..2d04204 100644
--- a/cord/main.py
+++ b/cord/main.py
@@ -128,7 +128,6 @@ def load_data(file):
     else:
         exit()
 
-    num_factors = data.shape[0] * 2
     INFLU_FACTORS = [0.5] * data.shape[0] * 2  # 动态创建数组
     
     ene = data["Energy"].to_numpy()
@@ -159,6 +158,8 @@ with col1:
 
     fig,lines = plot_reaction_coordinate()
     stfig = st.pyplot(fig,False)
+    st.slider("字体大小",8,20, value=12, key="font_size",
+              on_change=lambda: plt.rcParams.update({'font.size': st.session_state.get("font_size", 12)}))
     st.selectbox("导出文件拓展名",[".tiff",".pdf",".png",".pgf"],key="export_format")
     st.download_button(
             label="Download Plot",

From 08ba942ae60284ffd0f355392c48f4ab3670a9b8 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Tue, 19 Aug 2025 21:45:03 +0800
Subject: [PATCH 07/15] new

---
 mw_tool/pubchem_tool.py | 727 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 727 insertions(+)
 create mode 100644 mw_tool/pubchem_tool.py

diff --git a/mw_tool/pubchem_tool.py b/mw_tool/pubchem_tool.py
new file mode 100644
index 0000000..f612f6f
--- /dev/null
+++ b/mw_tool/pubchem_tool.py
@@ -0,0 +1,727 @@
+import streamlit as st
+import pubchempy as pcp
+import re
+from typing import Optional, Dict, List, cast
+from io import BytesIO
+import base64
+from PIL import Image
+import requests
+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
+        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
+
+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")
+    
+    # 初始化数据
+    if 'reaction_data' not in st.session_state:
+        st.session_state.reaction_data = 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"
+        ])
+    
+    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。")
+    
+    # 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 st.session_state.get("reaction_table_refresh",0) == 2:
+        st.warning("发生多个编辑，无法计算。")
+        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()
+    # print(st.session_state.reaction_data)
+    # 仅当返回的是 DataFrame 时再回写；如果是变更字典则由回调处理
+    # if isinstance(edited_data, pd.DataFrame):
+    #     print("Edited DataFrame:", edited_data)
+    #     st.session_state.reaction_data = edited_data
+
+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
+        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)
+        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:
+                    edited[col] = val
+                    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]
+                                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
+        
+        print(1,df)
+
+        # 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）
+        assert edited
+        brow = df.loc[basis_idx]
+        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")))
+
+        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)
+
+        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):
+            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
+        
+        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)):
+            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)
+        print(4,df)
+        # 持久化
+        st.session_state.reaction_data = df
+    except Exception as e:
+        raise e
+        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
+    st.header("📝 输入查询条件")
+    
+    col1, col2 = st.columns([1, 2])
+    
+    with col1:
+        # 选择搜索类型
+        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]
+        )
+    
+    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'}",
+            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:
+        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)
+
+        else:
+            st.error("未找到匹配的化合物，请检查输入并重试。")
+            return
+    
+    # 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")
+            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)
+
+        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
+        with st.expander("📏 密度信息", expanded=False):
+            if compound.density:
+                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.warning("未找到密度数据")
+                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:
+                    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
+                    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 = {
+                '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")
+    
+    else:
+        # 显示使用说明
+        st.info("👈 请在左侧输入化合物信息开始查询")
+        
+        st.markdown("""
+        ### 🔍 使用说明
+        
+        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
+        """)
+
+
+def main():
+    st.set_page_config(
+        page_title="PubChem化合物查询工具",
+        page_icon="🧪",
+        layout="wide"
+    )
+    
+    # 侧边栏导航
+    with st.sidebar:
+        st.title("🧪 化学工具")
+        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()

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 08/15] 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 = {

From 397084995e0bfa143030835c4119b281989f6b03 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 09:39:00 +0800
Subject: [PATCH 09/15] update

---
 mw_tool/pubchem_tool.py | 131 +++++++++++++++++++++++++++++++++++-----
 1 file changed, 116 insertions(+), 15 deletions(-)

diff --git a/mw_tool/pubchem_tool.py b/mw_tool/pubchem_tool.py
index dc005bd..ed647fa 100644
--- a/mw_tool/pubchem_tool.py
+++ b/mw_tool/pubchem_tool.py
@@ -209,7 +209,7 @@ def reaction_table_page():
     
     # 初始化数据
     if 'reaction_data' not in st.session_state:
-        st.session_state.reaction_data = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[
+        df = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[
                 "物质",
                 "分子量",
                 "当量",
@@ -218,15 +218,19 @@ def reaction_table_page():
                 "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.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)
+    use_on_change = st.checkbox("是否立即计算", value=True)
+    st.info(f"💡 当量为0时，该物质不参与当量计算。"+("如果保证表格已有内容自洽，可选中不使用检查。" if not use_on_change else ""))
+    if not use_on_change:
+        st.button("计算",on_click=calc_reaction_data)
+        st.checkbox("不使用检查", value=False,key="no_check",)
 
-    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,
@@ -274,9 +278,12 @@ def reaction_table_page():
             "备注": st.column_config.TextColumn("备注", width="medium")
         },
         key="reaction_table",
-        on_change=recalculate_reaction_data if use_on_change == "是" else raise_NotImplementedError
+        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。")
@@ -286,12 +293,88 @@ def reaction_table_page():
         st.session_state.reaction_data = edited_data
         st.session_state.reaction_table_refresh = 2
         st.rerun()
+        
     # print(st.session_state.reaction_data)
     # 仅当返回的是 DataFrame 时再回写；如果是变更字典则由回调处理
     # if isinstance(edited_data, pd.DataFrame):
     #     print("Edited DataFrame:", edited_data)
     #     st.session_state.reaction_data = edited_data
 
+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
+
+        # 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.size > 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.size == 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
+        
+        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
+
+    except Exception as e:
+        st.error("计算过程中出错，表格可能有误")
+        raise e
+        print("calc_reaction_data error:", e)
+        return
+
 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:
@@ -382,17 +465,35 @@ def recalculate_reaction_data():
         # 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():
+            try:
+                mass  = molmass.Formula(edited["物质"]).mass
+                edited["分子量"] = mass
+                df.loc[basis_idx, "分子量"] = mass
+            except Exception as e:
+                pass
+
         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():
+            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 brow.get("质量(g)") is None and "体积(mL)" in brow.keys():
+            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。")
-                st.warning("由于计算失败，当前表格内容可能存在错误。")
-                return
+                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)
@@ -459,7 +560,7 @@ def recalculate_reaction_data():
         st.session_state.reaction_data = df
     except Exception as e:
         # raise e
-        st.error("重新计算反应数据时出错，表格可能有误")
+        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):

From 9c92a3a44955a1baf6c1e8ec4ea5df9ae5587d4d Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 09:50:45 +0800
Subject: [PATCH 10/15] fix

---
 mw_tool/pubchem_tool.py | 36 +++++++++++++++++-------------------
 1 file changed, 17 insertions(+), 19 deletions(-)

diff --git a/mw_tool/pubchem_tool.py b/mw_tool/pubchem_tool.py
index ed647fa..4a9b3d0 100644
--- a/mw_tool/pubchem_tool.py
+++ b/mw_tool/pubchem_tool.py
@@ -3,12 +3,10 @@ import streamlit as st
 import pubchempy as pcp
 import re
 from typing import Optional, Dict, List, cast
-from io import BytesIO
-import base64
-from PIL import Image
 import requests
 import pandas as pd
 import numpy as np
+import traceback
 
 class PubChemCompound:
     def __init__(self, 
@@ -293,12 +291,13 @@ def reaction_table_page():
         st.session_state.reaction_data = edited_data
         st.session_state.reaction_table_refresh = 2
         st.rerun()
-        
-    # print(st.session_state.reaction_data)
-    # 仅当返回的是 DataFrame 时再回写；如果是变更字典则由回调处理
-    # if isinstance(edited_data, pd.DataFrame):
-    #     print("Edited DataFrame:", edited_data)
-    #     st.session_state.reaction_data = edited_data
+
+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:
@@ -317,6 +316,9 @@ def calc_reaction_data():
                 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
@@ -339,10 +341,10 @@ def calc_reaction_data():
         
         eql = df[(df["eq"] > 0) & (df["mol"] > 0)]
         if not st.session_state.get("no_check",False):
-            if eql.size > 1:
+            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.size == 0 and not df[(df["eq"] > 0)].empty:
+        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:
@@ -370,9 +372,10 @@ def calc_reaction_data():
         st.session_state.reaction_data = df
 
     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")
-        raise e
-        print("calc_reaction_data error:", e)
+        print("calc_reaction_data error:", traceback.format_exc())
         return
 
 def recalculate_reaction_data():
@@ -467,12 +470,7 @@ def recalculate_reaction_data():
         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():
-            try:
-                mass  = molmass.Formula(edited["物质"]).mass
-                edited["分子量"] = mass
-                df.loc[basis_idx, "分子量"] = mass
-            except Exception as e:
-                pass
+            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():

From 78b82192a13ae9cca5c67b89be7e5eda586e7cf0 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 10:27:38 +0800
Subject: [PATCH 11/15] update

---
 mw_tool/{main.py => main_old.py} |  56 +--------------
 mw_tool/pubchem_tool.py          | 120 +++++++++++++++++++------------
 2 files changed, 77 insertions(+), 99 deletions(-)
 rename mw_tool/{main.py => main_old.py} (92%)

diff --git a/mw_tool/main.py b/mw_tool/main_old.py
similarity index 92%
rename from mw_tool/main.py
rename to mw_tool/main_old.py
index b8449b4..bcf1511 100644
--- a/mw_tool/main.py
+++ b/mw_tool/main_old.py
@@ -60,31 +60,6 @@ def calculate_molecular_weight_from_smiles(smiles):
         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"""
@@ -144,16 +119,6 @@ def get_pubchem_properties(compound):
             '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:
@@ -315,18 +280,7 @@ with col2:
                 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):
@@ -357,9 +311,6 @@ with col2:
             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):
@@ -427,10 +378,7 @@ with col2:
         # 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)
+            show_density = st.checkbox("显示密度信息", value=False)
             
             if show_density:
                 import re
diff --git a/mw_tool/pubchem_tool.py b/mw_tool/pubchem_tool.py
index 4a9b3d0..71bbf5a 100644
--- a/mw_tool/pubchem_tool.py
+++ b/mw_tool/pubchem_tool.py
@@ -203,8 +203,39 @@ def calculate_properties(molecular_weight: float, amount_mmol: Optional[float] =
 
 def reaction_table_page():
     """反应表格页面"""
-    st.header("⚗️ 反应表格")
-    
+    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=[
@@ -222,12 +253,11 @@ def reaction_table_page():
         st.session_state.reaction_data = df
         
     
-    st.write("### 反应物质表格")
-    use_on_change = st.checkbox("是否立即计算", value=True)
-    st.info(f"💡 当量为0时，该物质不参与当量计算。"+("如果保证表格已有内容自洽，可选中不使用检查。" if not use_on_change else ""))
+    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.button("计算",on_click=calc_reaction_data)
         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(
@@ -359,7 +389,17 @@ def calc_reaction_data():
             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
         
-        df.columns = [
+        
+
+    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",
@@ -368,15 +408,8 @@ def calc_reaction_data():
                 "密度(g/mL)",
                 "体积(mL)",
                 "备注"
-        ]
-        st.session_state.reaction_data = df
-
-    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
 
 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。"""
@@ -579,8 +612,31 @@ def add_compound_to_reaction(compound:PubChemCompound):
 def compound_search_page():
     """化合物搜索页面"""
     # 输入区域
-    st.header("📝 输入查询条件")
-    
+
+
+    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:
@@ -802,45 +858,19 @@ def compound_search_page():
                 st.rerun()
         else:
             st.warning("无分子量数据，无法进行计算")
+
     
-    else:
-        # 显示使用说明
-        st.info("👈 请在左侧输入化合物信息开始查询")
-        
-        st.markdown("""
-        ### 🔍 使用说明
-        
-        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
-        """)
 
 
 def main():
     st.set_page_config(
-        page_title="PubChem化合物查询工具",
+        page_title="有机合成用量计算工具",
         page_icon="🧪",
         layout="wide"
     )
     
     # 侧边栏导航
     with st.sidebar:
-        st.title("🧪 化学工具")
         page = st.radio(
             "选择功能页面",
             ["化合物查询", "反应表格"],

From 531389177195d8d1d6e409aca691e87e0169aa86 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 10:27:58 +0800
Subject: [PATCH 12/15] use new ver

---
 mw_tool/{pubchem_tool.py => main.py} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename mw_tool/{pubchem_tool.py => main.py} (100%)

diff --git a/mw_tool/pubchem_tool.py b/mw_tool/main.py
similarity index 100%
rename from mw_tool/pubchem_tool.py
rename to mw_tool/main.py

From cddd5d7e3b35cedcb20e34536dcf1822e89ec4a3 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 10:31:41 +0800
Subject: [PATCH 13/15] mw_tool fix req

---
 mw_tool/requirements.txt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/mw_tool/requirements.txt b/mw_tool/requirements.txt
index 69b682a..8332154 100644
--- a/mw_tool/requirements.txt
+++ b/mw_tool/requirements.txt
@@ -1,3 +1,5 @@
 streamlit>=1.28.0
 pubchempy>=1.0.4
-rdkit>=2022.9.5
+requests>=2.25.0
+Pillow>=8.0.0
+molmass
\ No newline at end of file

From f1f71bcc4b7a2c1f48ac5e4e6b42d0b132440984 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 10:45:32 +0800
Subject: [PATCH 14/15] fix melt and boil col

---
 mw_tool/main.py | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/mw_tool/main.py b/mw_tool/main.py
index 71bbf5a..3d6e2ed 100644
--- a/mw_tool/main.py
+++ b/mw_tool/main.py
@@ -775,13 +775,13 @@ def compound_search_page():
                 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")
+                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("---")

From 9d3c263683cf8ab0d866b2be4eb182f896464933 Mon Sep 17 00:00:00 2001
From: flt6 <1404262047@qq.com>
Date: Wed, 20 Aug 2025 10:47:17 +0800
Subject: [PATCH 15/15] fix melt and boil col

---
 mw_tool/main.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/mw_tool/main.py b/mw_tool/main.py
index 3d6e2ed..c841f2a 100644
--- a/mw_tool/main.py
+++ b/mw_tool/main.py
@@ -769,11 +769,11 @@ def compound_search_page():
 
                 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")
+                    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")