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

struct that makes calling the fingerprint generation functions easier More...

#include <FingerprintGenerator.h>

Public Member Functions

 FingerprintFuncArguments ()=default
 
 FingerprintFuncArguments (const std::vector< std::uint32_t > *fromAtoms_arg, const std::vector< std::uint32_t > *ignoreAtoms_arg, int confId_arg, AdditionalOutput *additionalOutput_arg, const std::vector< std::uint32_t > *customAtomInvariants_arg, const std::vector< std::uint32_t > *customBondInvariants_arg)
 

Public Attributes

const std::vector< std::uint32_t > * fromAtoms = nullptr
 
const std::vector< std::uint32_t > * ignoreAtoms = nullptr
 
int confId = -1
 
AdditionalOutput * additionalOutput = nullptr
 
const std::vector< std::uint32_t > * customAtomInvariants = nullptr
 
const std::vector< std::uint32_t > * customBondInvariants = nullptr
 

Detailed Description

struct that makes calling the fingerprint generation functions easier

FingerprintFuncArguments doesn't own any of the pointers it stores.

Definition at line 292 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

◆ FingerprintFuncArguments() [1/2]

RDKit::FingerprintFuncArguments::FingerprintFuncArguments ( )
default

◆ FingerprintFuncArguments() [2/2]

RDKit::FingerprintFuncArguments::FingerprintFuncArguments ( const std::vector< std::uint32_t > * fromAtoms_arg,
const std::vector< std::uint32_t > * ignoreAtoms_arg,
int confId_arg,
AdditionalOutput * additionalOutput_arg,
const std::vector< std::uint32_t > * customAtomInvariants_arg,
const std::vector< std::uint32_t > * customBondInvariants_arg )
inline

Definition at line 300 of file FingerprintGenerator.h.

References additionalOutput, confId, customAtomInvariants, customBondInvariants, fromAtoms, and ignoreAtoms.

Member Data Documentation

◆ additionalOutput

AdditionalOutput* RDKit::FingerprintFuncArguments::additionalOutput = nullptr

Definition at line 296 of file FingerprintGenerator.h.

Referenced by FingerprintFuncArguments().

◆ confId

int RDKit::FingerprintFuncArguments::confId = -1

Definition at line 295 of file FingerprintGenerator.h.

Referenced by FingerprintFuncArguments().

◆ customAtomInvariants

const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::customAtomInvariants = nullptr

Definition at line 297 of file FingerprintGenerator.h.

Referenced by FingerprintFuncArguments().

◆ customBondInvariants

const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::customBondInvariants = nullptr

Definition at line 298 of file FingerprintGenerator.h.

Referenced by FingerprintFuncArguments().

◆ fromAtoms

const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::fromAtoms = nullptr

Definition at line 293 of file FingerprintGenerator.h.

Referenced by FingerprintFuncArguments().

◆ ignoreAtoms

const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::ignoreAtoms = nullptr

Definition at line 294 of file FingerprintGenerator.h.

Referenced by FingerprintFuncArguments().

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