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

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

	MorganArguments (unsigned int radius, 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)
	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 ()

Public Attributes
bool	df_onlyNonzeroInvariants = false

unsigned int	d_radius = 3

bool	df_includeRedundantEnvironments = false

Public Attributes inherited from RDKit::FingerprintArguments
bool	df_countSimulation

bool	df_includeChirality

std::vector< std::uint32_t >	d_countBounds

std::uint32_t	d_fpSize

std::uint32_t	d_numBitsPerFeature

Detailed Description

Class for holding Morgan fingerprint specific arguments.

Definition at line 107 of file MorganGenerator.h.

Constructor & Destructor Documentation

RDKit::MorganFingerprint::MorganArguments::MorganArguments	(	unsigned int	radius,
		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 )

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

Definition at line 132 of file MorganGenerator.h.

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

overridevirtual

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

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

Definition at line 110 of file MorganGenerator.h.

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

Definition at line 111 of file MorganGenerator.h.

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

Definition at line 109 of file MorganGenerator.h.

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