bool OESetNeutralpHModel(OEChem::OEMolBase &mol) bool OESetNeutralpHModel(OEChem::OEMCMolBase &mol)
This function will attempt to set mol to the most energetically favorable ionization state for pH=7.4 using a rule-based system. This function does not enumerate multiple states for any molecule. In cases where the ionization is near 7.4 and could be represented by a mixture of states, the state that is likely to be most populated is chosen.
- Setting a Neutral Ionization State code example