RDKit
Open-source cheminformatics and machine learning.
RDKit::RGroupDecompData Struct Reference

#include <RGroupDecompData.h>

Classes

class  UsedLabels
 

Public Member Functions

 RGroupDecompData (const RWMol &inputCore, RGroupDecompositionParameters inputParams)
 
 RGroupDecompData (const std::vector< ROMOL_SPTR > &inputCores, RGroupDecompositionParameters inputParams)
 
void prepareCores ()
 
void setRlabel (Atom *atom, int rlabel)
 
void prune ()
 
std::vector< RGroupMatchGetCurrentBestPermutation () const
 
void relabelCore (RWMol &core, std::map< int, int > &mappings, UsedLabels &used_labels, const std::set< int > &indexLabels, std::map< int, std::vector< int >> extraAtomRLabels)
 
void relabelRGroup (RGroupData &rgroup, const std::map< int, int > &mappings)
 
void relabel ()
 
size_t compute_num_added_rgroups (const std::vector< size_t > &tied_permutation, std::vector< int > &heavy_counts)
 
bool process (bool pruneMatches, bool finalize=false)
 

Public Attributes

std::map< int, RCorecores
 
std::map< std::string, int > newCores
 
int newCoreLabel = EMPTY_CORE_LABEL
 
RGroupDecompositionParameters params
 
std::vector< std::vector< RGroupMatch > > matches
 
std::set< int > labels
 
std::vector< size_t > permutation
 
std::map< int, std::vector< int > > userLabels
 
std::vector< int > processedRlabels
 
std::map< int, int > finalRlabelMapping
 

Detailed Description

Definition at line 22 of file RGroupDecompData.h.

Constructor & Destructor Documentation

◆ RGroupDecompData() [1/2]

RDKit::RGroupDecompData::RGroupDecompData ( const RWMol inputCore,
RGroupDecompositionParameters  inputParams 
)
inline

Definition at line 38 of file RGroupDecompData.h.

References cores, and prepareCores().

◆ RGroupDecompData() [2/2]

RDKit::RGroupDecompData::RGroupDecompData ( const std::vector< ROMOL_SPTR > &  inputCores,
RGroupDecompositionParameters  inputParams 
)
inline

Definition at line 45 of file RGroupDecompData.h.

References cores, and prepareCores().

Member Function Documentation

◆ compute_num_added_rgroups()

size_t RDKit::RGroupDecompData::compute_num_added_rgroups ( const std::vector< size_t > &  tied_permutation,
std::vector< int > &  heavy_counts 
)
inline

Definition at line 379 of file RGroupDecompData.h.

References labels, and matches.

Referenced by process().

◆ GetCurrentBestPermutation()

std::vector<RGroupMatch> RDKit::RGroupDecompData::GetCurrentBestPermutation ( ) const
inline

◆ prepareCores()

void RDKit::RGroupDecompData::prepareCores ( )
inline

◆ process()

◆ prune()

void RDKit::RGroupDecompData::prune ( )
inline

Definition at line 84 of file RGroupDecompData.h.

References matches, and permutation.

Referenced by process().

◆ relabel()

void RDKit::RGroupDecompData::relabel ( )
inline

◆ relabelCore()

void RDKit::RGroupDecompData::relabelCore ( RWMol core,
std::map< int, int > &  mappings,
UsedLabels used_labels,
const std::set< int > &  indexLabels,
std::map< int, std::vector< int >>  extraAtomRLabels 
)
inline

◆ relabelRGroup()

◆ setRlabel()

Member Data Documentation

◆ cores

std::map<int, RCore> RDKit::RGroupDecompData::cores

◆ finalRlabelMapping

std::map<int, int> RDKit::RGroupDecompData::finalRlabelMapping

Definition at line 36 of file RGroupDecompData.h.

Referenced by relabel().

◆ labels

std::set<int> RDKit::RGroupDecompData::labels

◆ matches

std::vector<std::vector<RGroupMatch> > RDKit::RGroupDecompData::matches

◆ newCoreLabel

int RDKit::RGroupDecompData::newCoreLabel = EMPTY_CORE_LABEL

Definition at line 26 of file RGroupDecompData.h.

◆ newCores

std::map<std::string, int> RDKit::RGroupDecompData::newCores

Definition at line 25 of file RGroupDecompData.h.

◆ params

RGroupDecompositionParameters RDKit::RGroupDecompData::params

◆ permutation

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

Definition at line 31 of file RGroupDecompData.h.

Referenced by GetCurrentBestPermutation(), process(), and prune().

◆ processedRlabels

std::vector<int> RDKit::RGroupDecompData::processedRlabels

Definition at line 34 of file RGroupDecompData.h.

◆ userLabels

std::map<int, std::vector<int> > RDKit::RGroupDecompData::userLabels

Definition at line 32 of file RGroupDecompData.h.

Referenced by relabel().


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