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 -- View this message in context: http://forums.openbabel.org/Converting-xyz-file-to-a-SMILES-string-in-C-tp4657332.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Learn Graph Databases - Download FREE O'Reilly Book "Graph Databases" is the definitive new guide to graph databases and their applications. Written by three acclaimed leaders in the field, this first edition is now available. Download your free book today! http://p.sf.net/sfu/NeoTech _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss