OEMultistatepKaModelOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEMultistatepKaModelOptions

This class provides an interface to setup options required for OEMultistatepKaModel.

The OEMultistatepKaModelOptions class defines the following public methods:

Constructors

OEMultistatepKaModelOptions()
OEMultistatepKaModelOptions(bool processcarbons, unsigned int maxnummicrostates)

Copy constructor

OEMultistatepKaModelOptions(const OEMultistatepKaModelOptions&)

Copy assignment constructor

OEMultistatepKaModelOptions& operator=(const OEMultistatepKaModelOptions &rhs);

GetpH

unsigned int GetpH()

Get the value of pH parameter, at which pH user wants to assess ionization states of the molecule. At the moment only Neutral pH is set by default or can be set. But, this option is defined in anticipation of wider pKa model at different pH environment.

SetpH

bool SetpH(pH ph)

Sets at which pH user wants to assess ionization states of the molecule. At the moment only Neutral pH can be set. But, this option is defined in anticipation of wider pKa model at different pH environment.

GetProcessCarbons

bool GetProcessCarbons()

Return the parameter setting requesting the pKa assessment of carbon atoms. Default is true.

SetProcessCarbons

bool SetProcessCarbons(bool pc)

Set whether user wants to assess pka of carbon atoms, too or not.

GetMaxNumMicrostates

unsigned int GetMaxNumMicrostates()

Get the value of maximum number of microstates to generate, parameter set by default or set by method SetMaxNumMicrostates.

SetMaxNumMicrostates

bool SetMaxNumMicrostates(unsigned int maxnummicrostates)

Sets maximum number of microstates to generate. At the moment, if projected number of microstates are more than the set maximum limit by this funciton, model will not generate any microstate.