Mercurial > repos > bitlab > plidflow
view PLIDflow/scripts/draw_mol.py @ 6:795e11fac81b draft default tip
Included new tools for standardization
author | bitlab |
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date | Wed, 22 Apr 2020 06:12:00 -0400 |
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from rdkit import Chem from rdkit.Chem import Draw import sys if(len(sys.argv) < 3): print("Use: ", str(sys.argv[0]), " <chain in smiles> <output png>") sys.exit(-1) chainfile = str(sys.argv[1]) output = str(sys.argv[2]) print(chainfile) print(output) with open(chainfile) as f: chain = f.readline() mol = Chem.MolFromSmiles(chain) Draw.MolToFile(mol, output)