RDKit
Open-source cheminformatics and machine learning.
RDKit::MorganFingerprint::MorganBondInvGenerator Class Reference

Bond invariants generator for Morgan fingerprint. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganBondInvGenerator:
RDKit::BondInvariantsGenerator

Public Member Functions

 MorganBondInvGenerator (const bool useBondTypes=true, const bool useChirality=false)
 Construct a new MorganBondInvGenerator object. More...
 
std::vector< std::uint32_t > * getBondInvariants (const ROMol &mol) const
 get bond invariants from a molecule More...
 
std::string infoString () const
 method that returns information about this /c BondInvariantsGenerator and its arguments More...
 
MorganBondInvGeneratorclone () const
 
 ~MorganBondInvGenerator ()
 
- Public Member Functions inherited from RDKit::BondInvariantsGenerator
virtual ~BondInvariantsGenerator ()
 

Detailed Description

Bond invariants generator for Morgan fingerprint.

Definition at line 76 of file MorganGenerator.h.

Constructor & Destructor Documentation

◆ MorganBondInvGenerator()

RDKit::MorganFingerprint::MorganBondInvGenerator::MorganBondInvGenerator ( const bool  useBondTypes = true,
const bool  useChirality = false 
)

Construct a new MorganBondInvGenerator object.

Parameters
useBondTypes: if set, bond types will be included as a part of the bond invariants
useChirality: if set, chirality information will be included as a part of the bond invariants

◆ ~MorganBondInvGenerator()

RDKit::MorganFingerprint::MorganBondInvGenerator::~MorganBondInvGenerator ( )
inline

Definition at line 97 of file MorganGenerator.h.

Member Function Documentation

◆ clone()

MorganBondInvGenerator* RDKit::MorganFingerprint::MorganBondInvGenerator::clone ( ) const
virtual

◆ getBondInvariants()

std::vector<std::uint32_t>* RDKit::MorganFingerprint::MorganBondInvGenerator::getBondInvariants ( const ROMol mol) const
virtual

get bond invariants from a molecule

Parameters
molmolecule to generate the bond invariants for
Returns
std::vector<std::uint32_t> bond invariants generated for the given molecule

Implements RDKit::BondInvariantsGenerator.

◆ infoString()

std::string RDKit::MorganFingerprint::MorganBondInvGenerator::infoString ( ) const
virtual

method that returns information about this /c BondInvariantsGenerator and its arguments

Returns
std::string information string

Implements RDKit::BondInvariantsGenerator.


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