Bugs item #2972355, was opened at 2010-03-17 22:37
Message generated for change (Tracker Item Submitted) made by jwallen85
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Category: None
Group: 2.2.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Josh Allen (jwallen85)
Assigned to: Nobody/Anonymous (nobody)
Summary: Problem with H
Initial Comment:
I have been trying to use OpenBabel to create the H radical from the SMILES
"[H]" and the InChI "InChI=1/H". In both cases the created OBMol has one atom,
and that atom is a hydrogen atom. However, for that atom, GetSpinMultiplicity()
returns 0, where I would expect it to return 2.
The attached Python script can be used to reproduce the bug. On my machine its
output is
Source: SMILES "[H]"
Formula: H
Molecular weight: 1.00794
SMILES: [H]
InChI: InChI=1S/H
Atoms:
Index Symbol Radical
1 H 0
Source: InChI "InChI=1/H"
Formula: H
Molecular weight: 1.00794
SMILES: [H]
InChI: InChI=1S/H
Atoms:
Index Symbol Radical
1 H 0
I am using OpenBabel v2.2.3 on Kubuntu 9.10 64-bit.
Josh Allen
chemejosh -at- gmail dot com
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