On 14/11/2012 16:02, David van der Spoel wrote:
> Hi,
>
> if I have an existing OBMol object, is there a simple way to get an
> InChi from it in C++ without rereading the file?
>
> Thanks,
>
OBMol mol;
...
OBConversion conv;
conv.SetOutFormat("inchi");
std::string s = conv.WriteString(&mol);
Chris
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