Bugs item #2962653, was opened at 2010-03-03 14:51
Message generated for change (Tracker Item Submitted) made by baoilleach
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Category: None
Group: 2.2.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Noel O'Boyle (baoilleach)
Assigned to: Noel O'Boyle (baoilleach)
Summary: SMILES output missing second stereo designator
Initial Comment:
>>> text = """InChI=1S/C14H23N5O2/c1-11(2)5-4-6-12(3)7-8-18-19-14(21)9-16-13(20)
10-17-15/h5,8,10,12,16H,4,6-7,9H2,1-3H3,(H-,19,20,21)/p+1/b13-10?,18-8-"""
>>> print pybel.readstring("inchi", text).write("smi")
CC(=CCCC(C)CC=N\N=C(CNC(=C[N+]#N)O)O)C
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