OEEnumerateFormalChargesΒΆ

OESystem::OEIterBase<OEChem::OEMolBase> *
  OEEnumerateFormalCharges(const OEChem::OEMolBase &mol,
                           const OEFormalChargeOptions &formalChargeOptions
                                                      =OEFormalChargeOptions())

OESystem::OEIterBase<OEChem::OEMolBase> *
  OEEnumerateFormalCharges(const OEChem::OEMCMolBase &mol,
                           const OEFormalChargeOptions &formalChargeOptions
                                                      =OEFormalChargeOptions())

This function takes a const input molecule and variants of that molecule different formal charges are returned as an OESystem::OEIterBase<OEChem::OEMolBase> *. Options are set with an OEFormalChargeOptions, a parameter that is not required. See the corresponding documentation for descriptions of options.

Warning

The following version of OEEnumerateFormalCharges is deprecated. Use the above OEFormalChargeOptions version instead.

unsigned int OEEnumerateFormalCharges(OEChem::OEMolBase &mol,
                                      OEMolFunctionBase &mfb,
                                      bool verbose=false)

This function has three arguments. The first is the non-const molecule whose formal charges are to be enumerated. For details of the enumeration process, please see pkatyper - Ligand pKa. The second argument is a functor call-back. The functor’s operator() is called with each new protonation state enumerated. The enumeration will continue until the functor returns false or until the enumeration is complete. The third argument determines if verbose atom-type information should be written to standard out. The function will return the total number of states which were enumerated.