# # pip install pubchempy

from numpy import random

from pubchempy import get_compounds, Compound

# comp = Compound.from_cid(6602565)

# print(comp.isomeric_smiles)

# comps = get_compounds('Aspirin', 'name')

# print(comps[0].xlogp)

# # 1.2

import csv

with open('inhibitor_all.csv', 'r') as inhibitor_all:

reader = csv.reader(inhibitor_all, delimiter=',', quotechar='"')

# next(reader, 5) # skip the headers

Actives = [compound[2] for compound in reader if compound[3]=="Active"]

with open('inhibitor_active.csv', 'w') as inhibitor_active:

for active in Actives:

comp = Compound.from_cid(active)

print(comp.isomeric_smiles)

writer = csv.writer(inhibitor_active, delimiter=',')

# writer.writerow(["Active", "mol_id", "smiles"]) # write header

writer.writerow([1, active, comp.isomeric_smiles])

print(len(Active))

# break

# with open('inhibitor_all.csv', 'r') as inhibitor_all:

# reader = csv.reader(inhibitor_all, delimiter=',', quotechar='"')

# # next(reader, 5) # skip the headers

# Inactive = [compound[2] for compound in reader if compound[3]=="Inactive"]

# for x in xrange(12):

# Inactive = random.choice(Inactive, 3880)

# print(len(Inactive))