RDKit::FragCatParams Class Reference

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

#include <FragCatParams.h>

Inheritance diagram for RDKit::FragCatParams:

List of all members.

Public Member Functions
	FragCatParams ()
	FragCatParams (unsigned int lLen, unsigned int uLen, 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 ()
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
	serializes (pickles) to a stream
std::string	Serialize () const
	returns a string with a serialized (pickled) representation
void	initFromStream (std::istream &ss)
	initializes from a stream pickle
void	initFromString (const std::string &text)
	initializes from a string pickle

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Detailed Description

container for user parameters used to create a fragment catalog

Definition at line 20 of file FragCatParams.h.

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Constructor & Destructor Documentation

RDKit::FragCatParams::FragCatParams

(

)

[inline]

Definition at line 23 of file FragCatParams.h.

References RDCatalog::CatalogParams::d_typeStr.

RDKit::FragCatParams::FragCatParams	(	unsigned int	lLen,
		unsigned int	uLen,
		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

RDKit::FragCatParams::FragCatParams

(

const FragCatParams &

other

)

copy constructor

RDKit::FragCatParams::FragCatParams

(

const std::string &

pickle

)

construct from a pickle string (serialized representation)

RDKit::FragCatParams::~FragCatParams

(

)

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Member Function Documentation

unsigned int RDKit::FragCatParams::getLowerFragLength

(

)

const [inline]

returns our lower fragment length

Definition at line 47 of file FragCatParams.h.

void RDKit::FragCatParams::setLowerFragLength

(

unsigned int

lFrLen

)

[inline]

sets our lower fragment length

Definition at line 49 of file FragCatParams.h.

unsigned int RDKit::FragCatParams::getUpperFragLength

(

)

const [inline]

returns our upper fragment length

Definition at line 52 of file FragCatParams.h.

void RDKit::FragCatParams::setUpperFragLength

(

unsigned int

uFrLen

)

[inline]

sets our upper fragment length

Definition at line 54 of file FragCatParams.h.

double RDKit::FragCatParams::getTolerance

(

)

const [inline]

returns our fragment-comparison tolerance

Definition at line 57 of file FragCatParams.h.

void RDKit::FragCatParams::setTolerance

(

double

val

)

[inline]

sets our fragment-comparison tolerance

Definition at line 59 of file FragCatParams.h.

unsigned int RDKit::FragCatParams::getNumFuncGroups

(

)

const [inline]

returns our number of functional groups

Definition at line 62 of file FragCatParams.h.

const MOL_SPTR_VECT& RDKit::FragCatParams::getFuncGroups

(

)

const

returns our std::vector of functional groups

const ROMol* RDKit::FragCatParams::getFuncGroup

(

unsigned int

fid

)

const

returns a pointer to a specific functional group

void RDKit::FragCatParams::toStream

(

std::ostream &

)

const [virtual]

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.

std::string RDKit::FragCatParams::Serialize

(

)

const [virtual]

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

void RDKit::FragCatParams::initFromStream

(

std::istream &

ss

)

[virtual]

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

void RDKit::FragCatParams::initFromString

(

const std::string &

text

)

[virtual]

initializes from a string pickle

Implements RDCatalog::CatalogParams.

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

• FragCatParams.h