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>
using	atomsPerBitType

Public Member Functions
void	allocateAtomToBits ()
void	allocateBitInfoMap ()
void	allocateBitPaths ()
void	allocateAtomCounts ()
void	allocateAtomsPerBit ()

Public Attributes
atomToBitsType *	atomToBits = nullptr
bitInfoMapType *	bitInfoMap = nullptr
bitPathsType *	bitPaths = nullptr
atomCountsType *	atomCounts = nullptr
atomsPerBitType *	atomsPerBit = nullptr

Detailed Description

Definition at line 27 of file FingerprintGenerator.h.

Member Typedef Documentation

atomCountsType

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

Definition at line 33 of file FingerprintGenerator.h.

atomsPerBitType

using RDKit::AdditionalOutput::atomsPerBitType

Initial value:

 
      std::map<std::uint64_t, std::vector<std::vector<int>>>

Definition at line 34 of file FingerprintGenerator.h.

atomToBitsType

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

Definition at line 28 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 29 of file FingerprintGenerator.h.

bitPathsType

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

Definition at line 32 of file FingerprintGenerator.h.

Member Function Documentation

allocateAtomCounts()

void RDKit::AdditionalOutput::allocateAtomCounts ( )

inline

Definition at line 67 of file FingerprintGenerator.h.

References atomCounts.

allocateAtomsPerBit()

void RDKit::AdditionalOutput::allocateAtomsPerBit ( )

inline

Definition at line 71 of file FingerprintGenerator.h.

References atomsPerBit.

allocateAtomToBits()

void RDKit::AdditionalOutput::allocateAtomToBits ( )

inline

Definition at line 55 of file FingerprintGenerator.h.

References atomToBits.

allocateBitInfoMap()

void RDKit::AdditionalOutput::allocateBitInfoMap ( )

inline

Definition at line 59 of file FingerprintGenerator.h.

References bitInfoMap.

allocateBitPaths()

void RDKit::AdditionalOutput::allocateBitPaths ( )

inline

Definition at line 63 of file FingerprintGenerator.h.

References bitPaths.

Member Data Documentation

atomCounts

atomCountsType* RDKit::AdditionalOutput::atomCounts = nullptr

Definition at line 50 of file FingerprintGenerator.h.

Referenced by allocateAtomCounts().

atomsPerBit

atomsPerBitType* RDKit::AdditionalOutput::atomsPerBit = nullptr

Definition at line 53 of file FingerprintGenerator.h.

Referenced by allocateAtomsPerBit().

atomToBits

atomToBitsType* RDKit::AdditionalOutput::atomToBits = nullptr

Definition at line 38 of file FingerprintGenerator.h.

Referenced by allocateAtomToBits().

bitInfoMap

bitInfoMapType* RDKit::AdditionalOutput::bitInfoMap = nullptr

Definition at line 42 of file FingerprintGenerator.h.

Referenced by allocateBitInfoMap().

bitPaths

bitPathsType* RDKit::AdditionalOutput::bitPaths = nullptr

Definition at line 46 of file FingerprintGenerator.h.

Referenced by allocateBitPaths().

---

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

• FingerprintGenerator.h