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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