I had looked, but now deeply enough. With
"conv.AddOption("n",OpenBabel::OBConversion::OUTOPTIONS);" it is now
working perfectly.
Thanks for your help
Nicolas
2014-04-12 4:12 GMT-04:00 Noel O'Boyle <baoille...@gmail.com>:
> 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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