Many thanks,
Alex
On 13/08/2010 17:29, Noel O'Boyle wrote:
I've fixed this in the development version.
- Noel
On 11 August 2010 10:19, Noel O'Boyle<[email protected]> wrote:
Your code is correct.
Behind the scenes something has gone wrong with AddHydrogens(). Almost
in the first line of that function, it sets the AddedHydrogens Flags.
Then, it immediately calls Begin/EndModify() which wipes *all* flags
from the molecule. I'm pretty sure this is not the right thing to do,
although it apparently fixed some bug (PR#1665519).
I could just move the Begin/EndModify to earlier in the function and
that would solve your immediate problem. I'm not so familiar with
EndModify though, and so am ccing to Geoff for comment...
- Noel
On 10 August 2010 18:21, Alex Henderson<[email protected]> wrote:
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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