Beyond Fredrik's answer, I'd suggest trying first from the command-line: obabel -L charges # should print a bunch of charge models obabel structures/colorantes.mol2 -omol2 --partialcharge mmff94 # should print a mol2 file with assigned mmff94 charges
Assuming *that* works, then I'd go to code. -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ > On Jun 20, 2016, at 2:37 PM, Marcelino Arciniega <marcini...@ifc.unam.mx> > wrote: > > 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); > } > > ------------------------------------------------------------------------------ > What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic > patterns at an interface-level. Reveals which users, apps, and protocols are > consuming the most bandwidth. Provides multi-vendor support for NetFlow, > J-Flow, sFlow and other flows. Make informed decisions using capacity planning > reports. > http://sdm.link/zohomanageengine_______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San Francisco, CA to explore cutting-edge tech and listen to tech luminaries present their vision of the future. This family event has something for everyone, including kids. Get more information and register today. http://sdm.link/attshape _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
