RDKit::EnumerateLibraryBase Class Referenceabstract

Base class for enumerating chemical reactions from collections of. More...

`#include <EnumerateBase.h>`

Inheritance diagram for RDKit::EnumerateLibraryBase:

## Public Member Functions

| EnumerateLibraryBase ()
| default constructor More...
| EnumerateLibraryBase (const ChemicalReaction &rxn, EnumerationStrategyBase *enumerator=0)
| construct with a chemical reaction and an enumeration strategy More...
| EnumerateLibraryBase (const EnumerateLibraryBase &rhs)
| Copy constructor. More...
virtual | ~EnumerateLibraryBase ()
virtual | operator bool () const
| Are there any enumerations left? More...
void | reset ()
| reset the enumeration to the beginning. More...
const ChemicalReaction & | getReaction () const
| returns the underlying chemical reaction More...
const EnumerationStrategyBase & | getEnumerator ()
| return the current enumeration strategy More...
virtual std::vector< MOL_SPTR_VECT > | next ()=0
| get the next set of products (See run_Reactants) for details More...
virtual std::vector< std::vector< std::string > > | nextSmiles ()
| get the next set of products as smiles More...
const EnumerationTypes::RGROUPS & | getPosition () const
| Get the current position into the reagent vectors. More...
std::string | getState () const
| Get the current state of the enumerator. More...
void | setState (const std::string &)
| Set the current state of the enumerator. More...
void | resetState ()
| Reset the enumerator to the beginning. More...
virtual void | toStream (std::ostream &ss) const =0
| serializes (pickles) to a stream More...
virtual std::string | Serialize () const
| returns a string with a serialized (pickled) representation More...
virtual void | initFromStream (std::istream &ss)=0
| initializes from a stream pickle More...
virtual void | initFromString (const std::string &text)
| initializes from a string pickle More...

## Protected Attributes

ChemicalReaction | m_rxn
boost::shared_ptr< EnumerationStrategyBase > | m_enumerator
boost::shared_ptr< EnumerationStrategyBase > | m_initialEnumerator

## Detailed Description

Base class for enumerating chemical reactions from collections of.

basic usage:

    EnumerateLibraryBase &enumerator;
    while (enumerator) {
      MOL_SPTR_VECT res = enumerator.next();
      // do something with enumeration products here
    }

See Reaction.h for more details on how ChemicalReactions are used.

Definition at line 63 of file EnumerateBase.h.

## Constructor & Destructor Documentation

## EnumerateLibraryBase() [1/3]

RDKit::EnumerateLibraryBase::EnumerateLibraryBase | ( |  | ) |

inline

default constructor

Definition at line 71 of file EnumerateBase.h.

## EnumerateLibraryBase() [2/3]

RDKit::EnumerateLibraryBase::EnumerateLibraryBase | ( | const ChemicalReaction & | rxn,
|  | EnumerationStrategyBase * | enumerator = `0`
| ) |  |

inline

construct with a chemical reaction and an enumeration strategy

Definition at line 74 of file EnumerateBase.h.

References RDKit::ChemicalReaction::initReactantMatchers().

## EnumerateLibraryBase() [3/3]

RDKit::EnumerateLibraryBase::EnumerateLibraryBase | ( | const EnumerateLibraryBase & | rhs | ) |

inline

Copy constructor.

Definition at line 83 of file EnumerateBase.h.

## ~EnumerateLibraryBase()

virtual RDKit::EnumerateLibraryBase::~EnumerateLibraryBase | ( |  | ) |

inline virtual

Definition at line 88 of file EnumerateBase.h.

## Member Function Documentation

## getEnumerator()

const EnumerationStrategyBase& RDKit::EnumerateLibraryBase::getEnumerator | ( |  | ) |

inline

return the current enumeration strategy

Definition at line 107 of file EnumerateBase.h.

References PRECONDITION.

## getPosition()

const EnumerationTypes::RGROUPS& RDKit::EnumerateLibraryBase::getPosition | ( |  | ) | const

Get the current position into the reagent vectors.

## getReaction()

const ChemicalReaction& RDKit::EnumerateLibraryBase::getReaction | ( |  | ) | const

inline

returns the underlying chemical reaction

Definition at line 104 of file EnumerateBase.h.

## getState()

std::string RDKit::EnumerateLibraryBase::getState | ( |  | ) | const

Get the current state of the enumerator.

## initFromStream()

virtual void RDKit::EnumerateLibraryBase::initFromStream | ( | std::istream & | ss | ) |

pure virtual

initializes from a stream pickle

Implemented in RDKit::EnumerateLibrary.

## initFromString()

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

inline virtual

initializes from a string pickle

Definition at line 157 of file EnumerateBase.h.

## next()

virtual std::vector<MOL_SPTR_VECT> RDKit::EnumerateLibraryBase::next | ( |  | ) |

pure virtual

get the next set of products (See run_Reactants) for details

Implemented in RDKit::EnumerateLibrary.

## nextSmiles()

virtual std::vector<std::vector<std::string> > RDKit::EnumerateLibraryBase::nextSmiles | ( |  | ) |

virtual

get the next set of products as smiles

## operator bool()

virtual RDKit::EnumerateLibraryBase::operator bool | ( |  | ) | const

inline virtual

Are there any enumerations left?

Definition at line 91 of file EnumerateBase.h.

References PRECONDITION.

## reset()

void RDKit::EnumerateLibraryBase::reset | ( |  | ) |

inline

reset the enumeration to the beginning.

Definition at line 97 of file EnumerateBase.h.

## resetState()

void RDKit::EnumerateLibraryBase::resetState | ( |  | ) |

Reset the enumerator to the beginning.

## Serialize()

virtual std::string RDKit::EnumerateLibraryBase::Serialize | ( |  | ) | const

inline virtual

returns a string with a serialized (pickled) representation

Definition at line 147 of file EnumerateBase.h.

References RDLog::toStream().

## setState()

void RDKit::EnumerateLibraryBase::setState | ( | const std::string & |  | ) |

Set the current state of the enumerator.

## toStream()

virtual void RDKit::EnumerateLibraryBase::toStream | ( | std::ostream & | ss | ) | const

pure virtual

serializes (pickles) to a stream

Implemented in RDKit::EnumerateLibrary.

## Member Data Documentation

## m_enumerator

boost::shared_ptr<EnumerationStrategyBase> RDKit::EnumerateLibraryBase::m_enumerator

protected

Definition at line 66 of file EnumerateBase.h.

## m_initialEnumerator

boost::shared_ptr<EnumerationStrategyBase> RDKit::EnumerateLibraryBase::m_initialEnumerator

protected

Definition at line 67 of file EnumerateBase.h.

## m_rxn

ChemicalReaction RDKit::EnumerateLibraryBase::m_rxn

protected

Definition at line 65 of file EnumerateBase.h.

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

- EnumerateBase.h