RDKit::MorganFingerprint::MorganArguments Class Reference

Class for holding Morgan fingerprint specific arguments. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganArguments:

Public Member Functions
std::string	infoString () const override
	method that returns information string about the fingerprint specific argument set and the arguments themselves
void	toJSON (boost::property_tree::ptree &pt) const override
void	fromJSON (const boost::property_tree::ptree &pt) override
	MorganArguments (unsigned int radius=3, bool countSimulation=false, bool includeChirality=false, bool onlyNonzeroInvariants=false, std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, std::uint32_t fpSize=2048, bool includeRedundantEnvironments=false, bool useBondTypes=true)
	Construct a new MorganArguments object.
Public Member Functions inherited from RDKit::FingerprintArguments
	FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1, bool includeChirality=false)
std::string	commonArgumentsString () const
	method that returns information string about common fingerprinting arguments' values
virtual	~FingerprintArguments ()
	FingerprintArguments ()=default

Public Attributes
bool	df_onlyNonzeroInvariants = false
unsigned int	d_radius = 3
bool	df_includeRedundantEnvironments = false
bool	df_useBondTypes = true
Public Attributes inherited from RDKit::FingerprintArguments
bool	df_countSimulation = false
bool	df_includeChirality = false
std::vector< std::uint32_t >	d_countBounds
std::uint32_t	d_fpSize = 2048
std::uint32_t	d_numBitsPerFeature = 1

Detailed Description

Class for holding Morgan fingerprint specific arguments.

Definition at line 113 of file MorganGenerator.h.

Constructor & Destructor Documentation

MorganArguments()

RDKit::MorganFingerprint::MorganArguments::MorganArguments ( unsigned int radius = 3, bool countSimulation = false, bool includeChirality = false, bool onlyNonzeroInvariants = false, std::vector< std::uint32_t > countBounds = {1, 2, 4, 8}, std::uint32_t fpSize = 2048, bool includeRedundantEnvironments = false, bool useBondTypes = true )

inline

Construct a new MorganArguments object.

Parameters

radius	the number of iterations to grow the fingerprint
countSimulation	if set, use count simulation while generating the fingerprint
includeChirality	if set, chirality information will be added to the generated bit id, independently from bond invariants
onlyNonzeroInvariants	if set, bits will only be set from atoms that have a nonzero invariant
countBounds	boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSize	size of the generated fingerprint, does not affect the sparse versions
includeRedundantEnvironments	if set redundant environments will be included in the fingerprint
useBondTypes	if set bond types will be included in the fingerprint

Definition at line 142 of file MorganGenerator.h.

Member Function Documentation

fromJSON()

void RDKit::MorganFingerprint::MorganArguments::fromJSON ( const boost::property_tree::ptree & pt )

overridevirtual

Reimplemented from RDKit::FingerprintArguments.

infoString()

std::string RDKit::MorganFingerprint::MorganArguments::infoString ( ) const

overridevirtual

method that returns information string about the fingerprint specific argument set and the arguments themselves

Returns

std::string information string

Implements RDKit::FingerprintArguments.

toJSON()

void RDKit::MorganFingerprint::MorganArguments::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::FingerprintArguments.

Member Data Documentation

d_radius

unsigned int RDKit::MorganFingerprint::MorganArguments::d_radius = 3

Definition at line 116 of file MorganGenerator.h.

df_includeRedundantEnvironments

bool RDKit::MorganFingerprint::MorganArguments::df_includeRedundantEnvironments = false

Definition at line 117 of file MorganGenerator.h.

df_onlyNonzeroInvariants

bool RDKit::MorganFingerprint::MorganArguments::df_onlyNonzeroInvariants = false

Definition at line 115 of file MorganGenerator.h.

df_useBondTypes

bool RDKit::MorganFingerprint::MorganArguments::df_useBondTypes = true

Definition at line 118 of file MorganGenerator.h.

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

• MorganGenerator.h