I want to split csv file into 2 lists using column name
CSV file:
Molecule Name,SMILES
ZINC53 (Aspirin),CC(=O)Oc1ccccc1C(=O)O
ZINC7460 (Vatalanib),Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
ZINC1493878 (Sorafenib),CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
Code:
namelist = list()
smileslist = list()
with open('./file.csv', 'r') as f:
f = csv.reader(f, delimiter=',')
columns = next(f)
type_col1 = columns.index("Molecule Name")
type_col2 = columns.index("SMILES")
for column in f:
if type_col1 == 'Molecule Name':
namelist.append(column)
elif type_col2 == 'SMILES':
smileslist.append(column)
With pandas library you can do it as easily as:
import pandas as pd
df = pd.read_csv("./file.csv")
namelist = df["Molecule Name"].tolist()
smileslist = df["SMILES"].tolist()
print(namelist)
print(smileslist)
Or if you prefer using the csv reader you can do it as follow:
import csv
namelist = list()
smileslist = list()
with open("./file.csv", "r") as f:
f = csv.reader(f, delimiter=',')
columns = next(f)
index_col1 = columns.index("Molecule Name")
index_col2 = columns.index("SMILES")
for column in f:
namelist.append(column[index_col1])
smileslist.append(column[index_col2])
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