Hi all! I have a problem with some simple mol-files that describes metal salts, i.e. Na+OH- and K+OH-. When converting to smiles with the command babel test.mol -osmi I get the result [NaH+].[OH-] instead of the expected [Na+].[OH-] which is what I get from ChemDraw and seems most intuitive to me. The same problem occurs in obprop which returns a molecular weight of 41.005 instead of 39.997.
To me, this would be a bug, but if it's somehow intended I'm wondering if there's a setting somewhere to change the properties of Na, K, and such to stop this from happening. I have attached the file test.mol for testing. I have tested myself on Open Babel 2.2.2b4 on OSX10.6.2 and Open Babel 2.2.2 on Ubuntu Hardy LTS. Kind regards, Fredrik
test.mol
Description: chemical/molfile
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