RDKit
Open-source cheminformatics and machine learning.
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 More...
 
 FragCatParams (const FragCatParams &other)
 copy constructor More...
 
 FragCatParams (const std::string &pickle)
 construct from a pickle string (serialized representation) More...
 
 ~FragCatParams ()
 
unsigned int getLowerFragLength () const
 returns our lower fragment length More...
 
void setLowerFragLength (unsigned int lFrLen)
 sets our lower fragment length More...
 
unsigned int getUpperFragLength () const
 returns our upper fragment length More...
 
void setUpperFragLength (unsigned int uFrLen)
 sets our upper fragment length More...
 
double getTolerance () const
 returns our fragment-comparison tolerance More...
 
void setTolerance (double val)
 sets our fragment-comparison tolerance More...
 
unsigned int getNumFuncGroups () const
 returns our number of functional groups More...
 
const MOL_SPTR_VECTgetFuncGroups () const
 returns our std::vector of functional groups More...
 
const ROMolgetFuncGroup (unsigned int fid) const
 returns a pointer to a specific functional group More...
 
void toStream (std::ostream &) const
 serializes (pickles) to a stream More...
 
std::string Serialize () const
 returns a string with a serialized (pickled) representation More...
 
void initFromStream (std::istream &ss)
 initializes from a stream pickle More...
 
void initFromString (const std::string &text)
 initializes from a string pickle More...
 
- Public Member Functions inherited from RDCatalog::CatalogParams
virtual ~CatalogParams ()=0
 
std::string getTypeStr () const
 returns our type string More...
 
void setTypeStr (const std::string &typeStr)
 sets our type string More...
 

Additional Inherited Members

- Protected Attributes inherited from RDCatalog::CatalogParams
std::string d_typeStr
 our type string More...
 

Detailed Description

container for user parameters used to create a fragment catalog

Definition at line 23 of file FragCatParams.h.

Constructor & Destructor Documentation

RDKit::FragCatParams::FragCatParams ( )
inline
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
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 ( )

Referenced by FragCatParams().

Member Function Documentation

const ROMol* RDKit::FragCatParams::getFuncGroup ( unsigned int  fid) const

returns a pointer to a specific functional group

Referenced by getNumFuncGroups().

const MOL_SPTR_VECT& RDKit::FragCatParams::getFuncGroups ( ) const

returns our std::vector of functional groups

Referenced by getNumFuncGroups().

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

returns our lower fragment length

Definition at line 52 of file FragCatParams.h.

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

returns our number of functional groups

Definition at line 67 of file FragCatParams.h.

References getFuncGroup(), getFuncGroups(), initFromStream(), initFromString(), Serialize(), and toStream().

double RDKit::FragCatParams::getTolerance ( ) const
inline

returns our fragment-comparison tolerance

Definition at line 62 of file FragCatParams.h.

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

returns our upper fragment length

Definition at line 57 of file FragCatParams.h.

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

initializes from a stream pickle

Implements RDCatalog::CatalogParams.

Referenced by getNumFuncGroups().

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

initializes from a string pickle

Implements RDCatalog::CatalogParams.

Referenced by getNumFuncGroups().

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

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogParams.

Referenced by getNumFuncGroups().

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

sets our lower fragment length

Definition at line 54 of file FragCatParams.h.

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

sets our fragment-comparison tolerance

Definition at line 64 of file FragCatParams.h.

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

sets our upper fragment length

Definition at line 59 of file FragCatParams.h.

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

serializes (pickles) to a stream

Implements RDCatalog::CatalogParams.

Referenced by getNumFuncGroups().


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