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();
st
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 :
> Have you looked at the options for SMILES output? (hint hint :-)
>
> - Noel
>
>
> On 11 Apri
Have you looked at the options for SMILES output? (hint hint :-)
- Noel
On 11 April 2014 23:16, Nicolas Cheron 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");
> ost
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();
st
