Hi,
I have a MDL MOL file of "sodium cyanoborohydride", and want its molecular mass. So, I try Open Babel 2.3.2 on Windows. Yet, the formula in molreport's output is missing one hydrogen, and the molecular weight is missing one Dalton.
If I replace the MDL MOL input file by the InChI string I get the same problem.
If I replace the molreport out by any SMILES output, I get the same problem.
If I use Open Babel 2.3.1 on Linux, I get the same problem.
Example:
Echo "InChI=1S/CH3BN.Na/c2-1-3;/h2H3;/q-1;+1" | obabel -i inchi -o can
should output
[BH3-]C#N.[Na+]
but outputs
[BH2-]C#N.[Na+]
Thanks
Still present in Open Babel 2.4.1 on Windows 7.