Converts a SMILES string to a 2D picture
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") |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment