I understand where the expected output is coming from, but where's the
'wrong' output coming from?
You have pmol_conv_ich->SetInAndOutFormats("inchi", "inchi");
This does mean you are reading one of those InChIs and roundtripping
it? Or are you reading the SMILES somewhere else and using this
OBConversion object?
- Noel
On 18 June 2013 16:45, Craig James <cja...@emolecules.com> wrote:
> I'm getting different InChI strings from obabel than when I invoke the InChI
> format directly from C++ code. It looks like it has to do with options ...
> but my code isn't setting any I/O options for the InChI writer. Here's the
> output from my test program:
>
> ERROR: incorrect InChI:
> expected:
> 'InChI=1S/C15H17NO5/c1-10(14(18)20-2)16-13(17)9-6-11-4-7-12(8-5-11)15(19)21-3/h4-10H,1-3H3,(H,16,17)/b9-6+/t10-/m0/s1'
> got:
> 'InChI=1S/C15H17NO5/c1-10(14(18)20-2)16-13(17)9-6-11-4-7-12(8-5-11)15(19)21-3/h4-10H,1-3H3,(H,16,17)'
> SMILES is: 'COC(=O)[C@@H](NC(=O)/C=C/c1ccc(cc1)C(=O)OC)C
>
> The "expected" string is from "obabel -i smi -o inchi". Note that it seems
> to be stereo information that differs between the two.
>
> The C++ code I'm using is pretty simple:
>
> OBConversion *pmol_conv_ich = NULL;
> pmol_conv_ich = new OBConversion();
> pmol_conv_ich->SetInAndOutFormats("inchi", "inchi");
> ...
> string inchi = pmol_conv_ich->WriteString(pmol, true);
>
> I don't set any options on pmol_conf_ich. The SMILES shown above is from
> the same pmol OBMol object.
>
> Why is this output different from obabel's output?
>
> Thanks,
> Craig
>
>
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