Hi,
I don't know if I'm doing something wrong (always a good chance of
that!), but I seem to get the wrong answer when I ask if a molecule has
hydrogens. Could someone please set me on the right track, I'm kind of
new to OpenBabel.
Thanks,
Alex
System:
Windows Vista; Visual Studio 2008; OpenBabel trunk updated 10 Aug 2010
Example code:
#include <string>
#include <sstream>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
int main()
{
std::string smiles = "CCO";
std::stringstream smilesStream(smiles);
OpenBabel::OBConversion conv(&smilesStream);
OpenBabel::OBMol mol;
conv.SetInFormat("smi");
conv.Read(&mol);
int numberOfAtomsBefore = mol.NumAtoms(); // 3
bool resultOfAdding = mol.AddHydrogens(); // true
bool resultOfChecking = mol.HasHydrogensAdded(); // false
int numberOfAtomsAfter = mol.NumAtoms(); // 9
return 0;
}
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