RDKit
Open-source cheminformatics and machine learning.
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 ()
 
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 19 of file RGroupScore.h.

Constructor & Destructor Documentation

◆ CartesianProduct()

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

Definition at line 25 of file RGroupScore.h.

References bases, maxPermutations, and sizes.

Member Function Documentation

◆ increment()

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

Definition at line 53 of file RGroupScore.h.

References maxPermutations, permutation, permutationCount, and sizes.

Referenced by next().

◆ next()

bool RDKit::CartesianProduct::next ( )
inline

Definition at line 36 of file RGroupScore.h.

References increment(), and permutationCount.

Referenced by RDKit::RGroupDecompData::process().

◆ value()

size_t RDKit::CartesianProduct::value ( )
inline

Definition at line 45 of file RGroupScore.h.

References bases, and permutation.

Referenced by RDKit::RGroupDecompData::process().

Member Data Documentation

◆ bases

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

Definition at line 22 of file RGroupScore.h.

Referenced by CartesianProduct(), and value().

◆ maxPermutations

size_t RDKit::CartesianProduct::maxPermutations

Definition at line 23 of file RGroupScore.h.

Referenced by CartesianProduct(), increment(), and RDKit::RGroupDecompData::process().

◆ permutation

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

Definition at line 20 of file RGroupScore.h.

Referenced by increment(), RDKit::RGroupDecompData::process(), and value().

◆ permutationCount

size_t RDKit::CartesianProduct::permutationCount

Definition at line 24 of file RGroupScore.h.

Referenced by increment(), and next().

◆ sizes

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

Definition at line 21 of file RGroupScore.h.

Referenced by CartesianProduct(), and increment().


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