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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