RDKit::AdditionalOutput Struct Reference

#include <FingerprintGenerator.h>

Public Types
using	atomToBitsType = std::vector<std::vector<std::uint64_t>>
using	bitInfoMapType
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

Initial value:

 
      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.

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

• FingerprintGenerator.h