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RDKit
Open-source cheminformatics and machine learning.
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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 |
iterate through all possible permutations of the rgroups
Definition at line 19 of file RGroupScore.h.
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inline |
Definition at line 25 of file RGroupScore.h.
References bases, maxPermutations, and sizes.
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inline |
Definition at line 53 of file RGroupScore.h.
References maxPermutations, permutation, permutationCount, and sizes.
Referenced by next().
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inline |
Definition at line 36 of file RGroupScore.h.
References increment(), and permutationCount.
Referenced by RDKit::RGroupDecompData::process().
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Definition at line 45 of file RGroupScore.h.
References bases, and permutation.
Referenced by RDKit::RGroupDecompData::process().
std::deque<size_t> RDKit::CartesianProduct::bases |
Definition at line 22 of file RGroupScore.h.
Referenced by CartesianProduct(), and value().
size_t RDKit::CartesianProduct::maxPermutations |
Definition at line 23 of file RGroupScore.h.
Referenced by CartesianProduct(), increment(), and RDKit::RGroupDecompData::process().
std::vector<size_t> RDKit::CartesianProduct::permutation |
Definition at line 20 of file RGroupScore.h.
Referenced by increment(), RDKit::RGroupDecompData::process(), and value().
size_t RDKit::CartesianProduct::permutationCount |
Definition at line 24 of file RGroupScore.h.
Referenced by increment(), and next().
std::vector<size_t> RDKit::CartesianProduct::sizes |
Definition at line 21 of file RGroupScore.h.
Referenced by CartesianProduct(), and increment().