RDKit::FragCatParams Class Reference

container for user parameters used to create a fragment catalog More...

#include <FragCatParams.h>

Inheritance diagram for RDKit::FragCatParams:

Public Member Functions
	FragCatParams ()
	FragCatParams (unsigned int lLen, unsigned int uLen, const std::string &fgroupFile, double tol=1e-08)
	construct from a function-group file
	FragCatParams (const FragCatParams &other)
	copy constructor
	FragCatParams (const std::string &pickle)
	construct from a pickle string (serialized representation)
	~FragCatParams () override
unsigned int	getLowerFragLength () const
	returns our lower fragment length
void	setLowerFragLength (unsigned int lFrLen)
	sets our lower fragment length
unsigned int	getUpperFragLength () const
	returns our upper fragment length
void	setUpperFragLength (unsigned int uFrLen)
	sets our upper fragment length
double	getTolerance () const
	returns our fragment-comparison tolerance
void	setTolerance (double val)
	sets our fragment-comparison tolerance
unsigned int	getNumFuncGroups () const
	returns our number of functional groups
const MOL_SPTR_VECT &	getFuncGroups () const
	returns our std::vector of functional groups
const ROMol *	getFuncGroup (unsigned int fid) const
	returns a pointer to a specific functional group
void	toStream (std::ostream &) const override
	serializes (pickles) to a stream
std::string	Serialize () const override
	returns a string with a serialized (pickled) representation
void	initFromStream (std::istream &ss) override
	initializes from a stream pickle
void	initFromString (const std::string &text) override
	initializes from a string pickle
Public Member Functions inherited from RDCatalog::CatalogParams
virtual	~CatalogParams ()=0
std::string	getTypeStr () const
	returns our type string
void	setTypeStr (const std::string &typeStr)
	sets our type string

Additional Inherited Members
Protected Attributes inherited from RDCatalog::CatalogParams
std::string	d_typeStr
	our type string

Detailed Description

container for user parameters used to create a fragment catalog

Definition at line 24 of file FragCatParams.h.

Constructor & Destructor Documentation

FragCatParams() [1/4]

RDKit::FragCatParams::FragCatParams ( )

inline

Definition at line 28 of file FragCatParams.h.

FragCatParams() [2/4]

RDKit::FragCatParams::FragCatParams	(	unsigned int	lLen,
		unsigned int	uLen,
		const std::string &	fgroupFile,
		double	tol = 1e-08
	)

construct from a function-group file

Parameters

lLen	the lower limit on fragment size
uLen	the upper limit on fragment size
fgroupFile	the name of the function-group file
tol	(optional) the eigenvalue tolerance to be used when comparing fragments

FragCatParams() [3/4]

RDKit::FragCatParams::FragCatParams

(

const FragCatParams &

other

)

copy constructor

FragCatParams() [4/4]

RDKit::FragCatParams::FragCatParams

(

const std::string &

pickle

)

construct from a pickle string (serialized representation)

~FragCatParams()

RDKit::FragCatParams::~FragCatParams ( )

override

Member Function Documentation

getFuncGroup()

const ROMol * RDKit::FragCatParams::getFuncGroup

(

unsigned int

fid

)

const

returns a pointer to a specific functional group

getFuncGroups()

const MOL_SPTR_VECT & RDKit::FragCatParams::getFuncGroups

(

)

const

returns our std::vector of functional groups

getLowerFragLength()

unsigned int RDKit::FragCatParams::getLowerFragLength ( ) const

inline

returns our lower fragment length

Definition at line 53 of file FragCatParams.h.

getNumFuncGroups()

unsigned int RDKit::FragCatParams::getNumFuncGroups ( ) const

inline

returns our number of functional groups

Definition at line 68 of file FragCatParams.h.

getTolerance()

double RDKit::FragCatParams::getTolerance ( ) const

inline

returns our fragment-comparison tolerance

Definition at line 63 of file FragCatParams.h.

getUpperFragLength()

unsigned int RDKit::FragCatParams::getUpperFragLength ( ) const

inline

returns our upper fragment length

Definition at line 58 of file FragCatParams.h.

initFromStream()

void RDKit::FragCatParams::initFromStream ( std::istream &  ss )

overridevirtual

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

initFromString()

void RDKit::FragCatParams::initFromString ( const std::string &  text )

overridevirtual

initializes from a string pickle

Implements RDCatalog::CatalogParams.

Serialize()

std::string RDKit::FragCatParams::Serialize ( ) const

overridevirtual

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

setLowerFragLength()

void RDKit::FragCatParams::setLowerFragLength ( unsigned int  lFrLen )

inline

sets our lower fragment length

Definition at line 55 of file FragCatParams.h.

setTolerance()

void RDKit::FragCatParams::setTolerance ( double  val )

inline

sets our fragment-comparison tolerance

Definition at line 65 of file FragCatParams.h.

setUpperFragLength()

void RDKit::FragCatParams::setUpperFragLength ( unsigned int  uFrLen )

inline

sets our upper fragment length

Definition at line 60 of file FragCatParams.h.

toStream()

void RDKit::FragCatParams::toStream ( std::ostream &  ) const

overridevirtual

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.

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

• FragCatParams.h