Bugs item #3081474, was opened at 2010-10-05 14:10
Message generated for change (Tracker Item Submitted) made by baoilleach
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Category: File Translation
Group: 2.3.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Noel O'Boyle (baoilleach)
Assigned to: Nobody/Anonymous (nobody)
Summary: Off-by-one error in isotope handling in SDF->InChI

Initial Comment:
Open Babel gives the wrong InChI for the attached SDF file, which specifies 
HBr[80]. The molecular weight of Br is 79.9 (composed 50/50 of Br[79] and 
Br[81]).

obabel gives InChI=1S/BrH/h1H/i1+1
inchi exe gives InChI=1S/BrH/h1H/i1+0

I think the inchi exe is correct because the molecular weight of 79.9 is close 
to 80, and so +0 is appropriate.

Note that the isotope is specified twice in the SDF file, and it seems to be 
inconsistent - in any case, the M ISO section takes precedence (according to 
ctfile.pdf).



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