Bugs item #3425892, was opened at 2011-10-19 13:38
Message generated for change (Tracker Item Submitted) made by ssorgatem
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Category: File Translation
Group: 2.3.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: ssorgatem (ssorgatem)
Assigned to: Nobody/Anonymous (nobody)
Summary: InChi ti InChiKey gives segmentation fault on 2.3.1
Initial Comment:
When trying to convert a molecule from inchi to inchikey I get a segmentation
fault. For example:
Python 2.7.2+ (default, Oct 4 2011, 20:06:09)
[GCC 4.6.1] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> import openbabel
>>> conv = openbabel.OBConversion()
>>> conv.SetInAndOutFormats("inchi", "inchikey")
True
>>> mol = openbabel.OBMol()
>>> conv.ReadString(mol,
>>> "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1")
True
>>> conv.WriteString(mol)
Violació de segment
(Violació de segment = Segmentation fault)
The same happens from pybel and the same also happens when using the old
conv.SetInAndOutFormats("inchi", "inchi") and conv.SetOptions("K",
conv.OUTOPTIONS) approach.
I'm running ubuntu 11.10 amd64 and OpenBabel 2.3.1 built from source.
Adrià Cereto-Massagué <adrian.cer...@gmail.com>
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