Bugs item #3505126, was opened at 2012-03-15 03:56
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: genalias mishandles the charge separated form of -NO2
Initial Comment:
C:\Tools\openbabel\tmp>obabel -:C1CC1[N+](=O)[O-] -omol --genalias -xA
OpenBabel03151210502D
5 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 * 0 3 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
A 4
NO
M CHG 2 4 1 5 -1
M END
1 molecule converted
When roundtripped, this gives a different structure:
C:\Tools\openbabel\tmp>obabel -:C1CC1[N+](=O)[O-] -omol --genalias -xA | obabel
-imol -osmi
C1CC1[N](=O)[O-]
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