OEMultistatepKaModelOptions¶

Attention

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:

GetpH and SetpH

GetProcessCarbons and SetProcessCarbons

GetMaxNumMicrostates and SetMaxNumMicrostates

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.