RDKit::Descriptors::CrippenParamCollection Class Reference

singleton class for retrieving Crippen parameters More...

#include <Crippen.h>

Public Types
typedef std::vector< CrippenParams >	ParamsVect

Public Member Functions
ParamsVect::const_iterator	begin () const
ParamsVect::const_iterator	end () const
	CrippenParamCollection (const std::string &paramData)

Static Public Member Functions
static const CrippenParamCollection *	getParams (const std::string &paramData="")

Detailed Description

singleton class for retrieving Crippen parameters

Use the singleton like this:

CrippenParamCollection *params=CrippenParamCollection::getParams();

If you have your own parameter data, it can be supplied as a string:

CrippenParamCollection *params=CrippenParamCollection::getParams(myParamData);

You are responsible for making sure that the data is in the correct format (see Crippen.cpp for an example).

Definition at line 121 of file Crippen.h.

Member Typedef Documentation

ParamsVect

typedef std::vector<CrippenParams> RDKit::Descriptors::CrippenParamCollection::ParamsVect

Definition at line 123 of file Crippen.h.

Constructor & Destructor Documentation

CrippenParamCollection()

RDKit::Descriptors::CrippenParamCollection::CrippenParamCollection

(

const std::string &

paramData

)

References RDKit::paramData.

Referenced by getParams().

Member Function Documentation

begin()

ParamsVect::const_iterator RDKit::Descriptors::CrippenParamCollection::begin ( ) const

inline

Definition at line 126 of file Crippen.h.

end()

ParamsVect::const_iterator RDKit::Descriptors::CrippenParamCollection::end ( ) const

inline

Definition at line 127 of file Crippen.h.

getParams()

static const CrippenParamCollection * RDKit::Descriptors::CrippenParamCollection::getParams ( const std::string & paramData = "" )

static

References CrippenParamCollection(), and RDKit::paramData.

---

The documentation for this class was generated from the following file:

• Crippen.h