RDKit
Open-source cheminformatics and machine learning.
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Public Types | Public Member Functions | Public Attributes | List of all members
RDKit::AdditionalOutput Struct Reference

#include <FingerprintGenerator.h>

Public Types

using atomToBitsType = std::vector< std::vector< std::uint64_t > >
 
using bitInfoMapType = std::map< std::uint64_t, std::vector< std::pair< std::uint32_t, std::uint32_t > > >
 
using bitPathsType = std::map< std::uint64_t, std::vector< std::vector< int > > >
 
using atomCountsType = std::vector< unsigned int >
 

Public Member Functions

void allocateAtomToBits ()
 
void allocateBitInfoMap ()
 
void allocateBitPaths ()
 
void allocateAtomCounts ()
 

Public Attributes

atomToBitsType * atomToBits = nullptr
 
bitInfoMapType * bitInfoMap = nullptr
 
bitPathsType * bitPaths = nullptr
 
atomCountsType * atomCounts = nullptr
 

Detailed Description

Definition at line 26 of file FingerprintGenerator.h.

Member Typedef Documentation

◆ atomCountsType

using RDKit::AdditionalOutput::atomCountsType = std::vector<unsigned int>

Definition at line 32 of file FingerprintGenerator.h.

◆ atomToBitsType

using RDKit::AdditionalOutput::atomToBitsType = std::vector<std::vector<std::uint64_t> >

Definition at line 27 of file FingerprintGenerator.h.

◆ bitInfoMapType

using RDKit::AdditionalOutput::bitInfoMapType = std::map<std::uint64_t, std::vector<std::pair<std::uint32_t, std::uint32_t> >>

Definition at line 28 of file FingerprintGenerator.h.

◆ bitPathsType

using RDKit::AdditionalOutput::bitPathsType = std::map<std::uint64_t, std::vector<std::vector<int> >>

Definition at line 31 of file FingerprintGenerator.h.

Member Function Documentation

◆ allocateAtomCounts()

void RDKit::AdditionalOutput::allocateAtomCounts ( )
inline

Definition at line 61 of file FingerprintGenerator.h.

◆ allocateAtomToBits()

void RDKit::AdditionalOutput::allocateAtomToBits ( )
inline

Definition at line 49 of file FingerprintGenerator.h.

◆ allocateBitInfoMap()

void RDKit::AdditionalOutput::allocateBitInfoMap ( )
inline

Definition at line 53 of file FingerprintGenerator.h.

◆ allocateBitPaths()

void RDKit::AdditionalOutput::allocateBitPaths ( )
inline

Definition at line 57 of file FingerprintGenerator.h.

Member Data Documentation

◆ atomCounts

atomCountsType* RDKit::AdditionalOutput::atomCounts = nullptr

Definition at line 47 of file FingerprintGenerator.h.

◆ atomToBits

atomToBitsType* RDKit::AdditionalOutput::atomToBits = nullptr

Definition at line 35 of file FingerprintGenerator.h.

◆ bitInfoMap

bitInfoMapType* RDKit::AdditionalOutput::bitInfoMap = nullptr

Definition at line 39 of file FingerprintGenerator.h.

◆ bitPaths

bitPathsType* RDKit::AdditionalOutput::bitPaths = nullptr

Definition at line 43 of file FingerprintGenerator.h.

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