RDKit
Open-source cheminformatics and machine learning.
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RDKit::FragCatParams Class Reference

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

#include <FragCatParams.h>

Inheritance diagram for RDKit::FragCatParams:
RDCatalog::CatalogParams

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_VECTgetFuncGroups () const
 returns our std::vector of functional groups
 
const ROMolgetFuncGroup (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
lLenthe lower limit on fragment size
uLenthe upper limit on fragment size
fgroupFilethe 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.


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