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11 from rdkit import RDConfig
12
13
14 if RDConfig.molViewer in ('WEBLAB','DSVIEWER'):
15 from rdkit.Chem.DSViewer import *
16 elif RDConfig.molViewer=='PYMOL':
17 from rdkit.Chem.PyMol import *
18 else:
19 raise ValueError('invalid RD_MOLVIEWER specified')
20
21
22
23 if __name__=='__main__':
24 import AllChem
25 import sys
26 if len(sys.argv)<2:
27 smi ='c1cccc2c1cccc2CC(=O)N'
28 else:
29 smi = sys.argv[1]
30
31 m = Chem.MolFromSmiles(smi)
32 m = Chem.AddHs(m)
33 AllChem.EmbedMolecule(m)
34 v = MolViewer()
35 v.ShowMol(m,'raw')
36 AllChem.UFFOptimizeMolecule(m)
37 v.ShowMol(m,'opt',showOnly=0,highlightFeatures=[(0,),(2,),(3,4)])
38