RDCode: RDKit::FragCatParams Class Reference

# 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

## Detailed Description

container for user parameters used to create a fragment catalog

Definition at line 20 of file FragCatParams.h.

## 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 | ( |  | ) |

## 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.

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

- FragCatParams.h