"""
Created on Tue Nov 8 13:07:40 2022
@author: Administrator
"""
from pubchempy import get_compounds, Compound
for compound in get_compounds('2-(1H-indol-3-yl)acetic acid', 'name'):
b1 = compound.cid
c1 = compound.isomeric_smiles
d1 = compound.molecular_formula
e1 = compound.molecular_weight
f1 = compound.iupac_name
print(compound.cid)
print(compound.molecular_weight)
print(compound.molecular_formula)
print(compound.isomeric_smiles)
print(compound.iupac_name)
"""
Created on Tue Nov 8 13:30:10 2022
@author: Administrator
"""
from pubchempy import get_compounds, Compound
import pandas as pd
a = pd.read_excel("G:\\非靶向代谢组数据库\\wheat\\wheat2.xlsx")
a = a['Metabolites']
for i in a:
for compound in get_compounds(i, 'name'):
b1 = compound.cid
c1 = compound.isomeric_smiles
d1 = compound.molecular_formula
e1 = compound.molecular_weight
f1 = compound.iupac_name
print(compound.cid)
print(compound.molecular_weight)
print(compound.molecular_formula)
print(compound.isomeric_smiles)
print(compound.iupac_name)
"""
Created on Tue Nov 8 13:30:10 2022
@author: Administrator
"""
from pubchempy import get_compounds, Compound
import pandas as pd
a = pd.read_excel("G:\\非靶向代谢组数据库\\wheat\\wheat2.xlsx")
a = a['Metabolites']
list1 = list()
list2 = list()
list3 = list()
list4 = list()
list5 = list()
for i in range(0, 704):
for compound in get_compounds(a[i], 'name'):
b1 = compound.cid
c1 = compound.isomeric_smiles
d1 = compound.molecular_formula
e1 = compound.molecular_weight
f1 = compound.iupac_name
print(compound.cid)
print(compound.molecular_weight)
print(compound.molecular_formula)
print(compound.isomeric_smiles)
print(compound.iupac_name)
print(i)
list1.append(b1)
list2.append(c1)
list3.append(d1)
list4.append(e1)
list5.append(f1)
information = pd.DataFrame(list1,list2,list3,list4,list5)
"""
Created on Tue Nov 8 15:48:20 2022
@author: Administrator
"""
"""
Created on Tue Nov 8 13:30:10 2022
@author: Administrator
"""
from pubchempy import get_compounds, Compound
import pandas as pd
a = pd.read_excel("G:\\非靶向代谢组数据库\\wheat\\wheat2.xlsx")
a = a['Metabolites']
list1 = list()
list2 = list()
list3 = list()
list4 = list()
list5 = list()
for i in range(110, 704):
for compound in get_compounds(a[i], 'name'):
b1 = compound.cid
c1 = compound.isomeric_smiles
d1 = compound.molecular_formula
e1 = compound.molecular_weight
f1 = compound.iupac_name
print(compound.cid)
print(compound.molecular_weight)
print(compound.molecular_formula)
print(compound.isomeric_smiles)
print(compound.iupac_name)
print(i)
list1.append(b1)
list2.append(c1)
list3.append(d1)
list4.append(e1)
list5.append(f1)
import pandas as pd
import numpy as np
information = pd.DataFrame({'PubChem_CID':list1, 'molecular_weight':list2,
'molecular_formula':list3, 'isomeric_smiles':list4,
'iupac_name':list5})
information
information.to_excel('e:/count/example2.xlsx')