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mainWindow.py
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import tkinter as tk
from rdkit import Chem
from rdkit.Chem import Draw
from isomerNum import quickCount
from isomerNum import listAll
root = tk.Tk()
root.geometry("500x400")
root.title('同分异构体计算')
root.configure(bg='Beige')
l1 = tk.Label(root,text='( ੭ ˙ᗜ˙ )੭请在下框中输入分子式',font=("Times",12),width=25,height=2,bg='Beige')
l1.place(x=250,y=140,anchor='center')
e = tk.Entry(root,show=None,width=34)
e.place(x=195,y=180,anchor='center')
def hit1():
global R1
R1 = tk.messagebox.askquestion(title='设置',message='你是否只需要得到同分异构体的数目（目前仅提供烯烃，炔烃，醚,以及单取代基的结构）')
var1=e.get()
m = len(var1)
for i in range(0,m):
if var1[i] == 'H':
j = i
n = int(var1[1:j])
if n < 4:
H = int(var1[3])
else:
H = int(var1[j+1:j+3])
test1 = 'OK'
substitude = ['F','l','B','I']
for y in range(0,m):
if var1[y] in substitude:
if H != 2*n + 1:
test1 = 'NO'
else:
test1 = 'OK'
if var1[y] == 'O':
if H != 2*n + 2:
test1 = 'NO'
else:
test1 = 'OK'
if test1 == 'OK':
global R2,R3
if R1 == 'yes':
if H == 2*n:
R2 = (f"单环烷烃共有：{quickCount.cycloAlk(n)}")+(f"单烯烃共有：{quickCount.alkene(n)}")
elif H == 2*n + 2:
if var1[-1] == 'O':
R2 = (f"醚共有：{quickCount.monoAlkene(n)}") + (f"醇共有：{quickCount.alkyl(n)}")
else:
R2 = quickCount.alkane(n)
else:
if H == 2*n - 2:
R2 = (f"炔烃共有：{quickCount.alkyl(n-2) + quickCount.monoAlkene(n-2)}")
else:
R2 = quickCount.alkyl(n)
else:
if H == 2*n:
R2 = listAll.lsAlkenes(n)
R3 = R2
elif H == 2*n - 2:
R2 = listAll.lsMonosub(n-2,'C≡C') + listAll.lsAlkene(n-2,'C≡C')
R3 = listAll.lsMonosub(n-2,'C#C') + listAll.lsAlkene(n-2,'C#C')
else:
if H == 2*n + 2:
R2 = listAll.lsAlkene(n,'O') + listAll.lsMonosub(n,'OH')
R3 = listAll.lsAlkene(n,'O') + listAll.lsMonosub(n,'O')
else:
w = var1[-2:]
R2 = listAll.lsMonosub(n,w)
R3 = R2
t.insert('end',R2)
else:
t.insert('end','分子式好像有些错误呢π_π，再重新输入一个吧')
b1 = tk.Button(root,text='结果',bg='Plum',font=('Arial',10),width=6,height=1,command=hit1)
b1.place(x=345,y=180,anchor='center')
def clearbox():
t.delete('1.0','end')
b4 = tk.Button(root,text='清空',bg = 'Plum',font=('Arial',10),width=6,height=1,command = clearbox)
b4.place(x=400,y=180,anchor='center')
t = tk.Text(root,width=50,height=5)
t.place(x=250,y=240,anchor='center')
def hit2():
smi = (".".join(str(x) for x in R3))
m = Chem.MolFromSmiles(smi)
root.destroy()
Draw.ShowMol(m,size=(600,600),kekulize=False)
b3 = tk.Button(text = '结构展示',bg='Plum',font=("Arial",14),width=14,height=1,command=hit2)
b3.place(x=250,y=350,anchor='center')
l2 = tk.Label(root,text='同分异构计算',font=("Times",32),fg='purple',width=40,height=1,bg='Beige')
l2.place(x=250,y=60,anchor='center')
l3 = tk.Label(root,text='一起来试试看吧(=^_^=)',font=("Times",10),fg='purple',width=40,height=1,bg='Beige')
l3.place(x=250,y=90)
l4 = tk.Label(root,text='嗯？听说有人还需要结构图',font=("Times",12),width=40,height=1,bg='Beige')
l4.place(x=250,y=310,anchor='center')
canvas1 = tk.Canvas(root,height=40,width=100,bg='Beige')
image_file1 = tk.PhotoImage(file='./nku.gif')
image = canvas1.create_image(50,20,image=image_file1)
canvas1.place(x=60,y=25,anchor='center')
canvas2 = tk.Canvas(root,height=90,width=90,bg='Beige')
image_file2 = tk.PhotoImage(file='./little.gif')
image = canvas2.create_image(50,50,anchor='center',image=image_file2)
canvas2.place(x=100,y=330,anchor='center')
canvas3 = tk.Canvas(root,height=90,width=90,bg='Beige')
image_file3 = tk.PhotoImage(file='./little.gif')
image = canvas3.create_image(50,50,anchor='center',image=image_file3)
canvas3.place(x=400,y=330,anchor='center')
root.mainloop()