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openbabel / openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
http://openbabel.org/
GNU General Public License v2.0
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SMILES output missing second stereo designator #970

Closed openbabel-bot closed 7 years ago

openbabel-bot commented 14 years ago

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

Reported by: @baoilleach

openbabel-bot commented 14 years ago

Sorry - my mistake. This is fixed on trunk already.

Original comment by: @baoilleach