Have you looked at the options for SMILES output? (hint hint :-)
- Noel
On 11 April 2014 23:16, Nicolas Cheron <nicolas.cheron.bou...@gmail.com>wrote:
> Hello,
>
> I would like to convert a file File.xyz into a SMILES string in a C++
> program. I have done the following (I am simplifying):
>
> ifstream input("File.xyz");
> ostringstream streamOBabel;
> OpenBabel::OBConversion conv(&input, &streamOBabel);
> conv.SetInAndOutFormats("XYZ","SMI");
> conv.Convert();
> string smilesString = streamOBabel.str();
> cout << smilesString << endl;
>
> I don't know if it is the best way, but it works. However,
> smilesString contains the SMILES string and then the title of File.xyz
> (I call title what is written in the second line of File.xyz, after
> the number of atoms in the molecule and before the cartesion
> coordinates). I would like to keep only the SMILES string. Is there a
> way to do it, with some options?
>
> Thank you for your help.
>
> Nicolas
>
>
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