Hi all,
I am having problems to assing Partial Charges with OBChargeModel.
I basically copy and paste an example from:
http://openbabel.org/dev-api/classOpenBabel_1_1OBChargeModel.shtml
but it is not working.
Can someone please tell me where is my mistake? (the code is here bellow)
Thanks,
Marcelino
include <iostream>
#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
#include <openbabel/chargemodel.h>
#include <openbabel/forcefield.h>
using namespace OpenBabel;
using namespace std;
int main(int argc,char **argv)
{
OBConversion obconversion;
obconversion.SetInFormat("mol2");
OBMol mol;
bool notatend = obconversion.ReadFile(&mol,"../structures/colorantes.mol2");
while (notatend)
{
OBChargeModel *mmffCharges = OBChargeModel::FindType("mmff94");
std::vector<double> partialCharges;
if (mmffCharges && mmffCharges->ComputeCharges(mol)) {
partialCharges = mmffCharges->GetPartialCharges();
cout << " Charges were assigned " << endl;
}
mol.Clear();
notatend = obconversion.Read(&mol);
}
return(0);
}
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