RDKit::CartesianProduct Struct Reference

iterate through all possible permutations of the rgroups More...

#include <RGroupScore.h>

Public Member Functions
	CartesianProduct (const std::vector< size_t > &inputSizes)
bool	next ()
size_t	value (const std::vector< size_t > &p) const
size_t	value ()
bool	increment (size_t rowToIncrement)

Public Attributes
std::vector< size_t >	permutation
std::vector< size_t >	sizes
std::deque< size_t >	bases
size_t	maxPermutations
size_t	permutationCount

Detailed Description

iterate through all possible permutations of the rgroups

Definition at line 20 of file RGroupScore.h.

Constructor & Destructor Documentation

CartesianProduct()

RDKit::CartesianProduct::CartesianProduct ( const std::vector< size_t > &  inputSizes )

inline

Definition at line 26 of file RGroupScore.h.

References bases, maxPermutations, and sizes.

Member Function Documentation

increment()

bool RDKit::CartesianProduct::increment ( size_t  rowToIncrement )

inline

Definition at line 56 of file RGroupScore.h.

References increment(), maxPermutations, permutation, permutationCount, RDKit::rdvalue_is(), and sizes.

Referenced by increment(), and next().

next()

bool RDKit::CartesianProduct::next ( )

inline

Definition at line 37 of file RGroupScore.h.

References increment(), and permutationCount.

value() [1/2]

size_t RDKit::CartesianProduct::value ( )

inline

Definition at line 54 of file RGroupScore.h.

References permutation, and value().

Referenced by value().

value() [2/2]

size_t RDKit::CartesianProduct::value ( const std::vector< size_t > &  p ) const

inline

Definition at line 46 of file RGroupScore.h.

References bases.

Member Data Documentation

bases

std::deque<size_t> RDKit::CartesianProduct::bases

Definition at line 23 of file RGroupScore.h.

Referenced by CartesianProduct(), and value().

maxPermutations

size_t RDKit::CartesianProduct::maxPermutations

Definition at line 24 of file RGroupScore.h.

Referenced by CartesianProduct(), and increment().

permutation

std::vector<size_t> RDKit::CartesianProduct::permutation

Definition at line 21 of file RGroupScore.h.

Referenced by increment(), and value().

permutationCount

size_t RDKit::CartesianProduct::permutationCount

Definition at line 25 of file RGroupScore.h.

Referenced by increment(), and next().

sizes

std::vector<size_t> RDKit::CartesianProduct::sizes

Definition at line 22 of file RGroupScore.h.

Referenced by CartesianProduct(), and increment().

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

• RGroupScore.h