Mercurial > repos > bitlab > plidflow
annotate PLIDflow/scripts/draw_mol.py @ 6:795e11fac81b draft default tip
Included new tools for standardization
| author | bitlab |
|---|---|
| date | Wed, 22 Apr 2020 06:12:00 -0400 |
| parents | |
| children |
| rev | line source |
|---|---|
| 6 | 1 from rdkit import Chem |
| 2 from rdkit.Chem import Draw | |
| 3 | |
| 4 import sys | |
| 5 | |
| 6 | |
| 7 if(len(sys.argv) < 3): | |
| 8 print("Use: ", str(sys.argv[0]), " <chain in smiles> <output png>") | |
| 9 sys.exit(-1) | |
| 10 | |
| 11 chainfile = str(sys.argv[1]) | |
| 12 output = str(sys.argv[2]) | |
| 13 | |
| 14 print(chainfile) | |
| 15 print(output) | |
| 16 | |
| 17 with open(chainfile) as f: | |
| 18 chain = f.readline() | |
| 19 | |
| 20 | |
| 21 mol = Chem.MolFromSmiles(chain) | |
| 22 | |
| 23 Draw.MolToFile(mol, output) | |
| 24 | |
| 25 |