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jhjensen2/smiles2png.py

Created November 5, 2016 10:43
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Converts a SMILES string to a 2D picture
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smiles2png.py
import sys
sys.path.append("/usr/local/lib/python2.7/site-packages/")
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
from rdkit.sping import PIL
filename = sys.argv[1]
file = open(filename, "r+")
for line in file:
words = line.split()
name = words[0]
smiles = words[1]
m = Chem.MolFromSmiles(smiles)
Draw.MolToFile(m,name+".png")
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