RDKit::RDKitFP::RDKitFPArguments Class Reference

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPArguments:

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
	RDKitFPArguments (unsigned int minPath=1, unsigned int maxPath=7, bool useHs=true, bool branchedPaths=true, bool useBondOrder=true, bool countSimulation=false, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, std::uint32_t fpSize=2048, std::uint32_t numBitsPerFeature=2)
	Construct a new RDKitFPArguments 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
unsigned int	d_minPath = 1
unsigned int	d_maxPath = 7
bool	df_useHs = true
bool	df_branchedPaths = true
bool	df_useBondOrder = 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

Definition at line 20 of file RDKitFPGenerator.h.

Constructor & Destructor Documentation

RDKitFPArguments()

RDKit::RDKitFP::RDKitFPArguments::RDKitFPArguments	(	unsigned int	minPath = 1,
		unsigned int	maxPath = 7,
		bool	useHs = true,
		bool	branchedPaths = true,
		bool	useBondOrder = true,
		bool	countSimulation = false,
		const std::vector< std::uint32_t >	countBounds = {1, 2, 4, 8},
		std::uint32_t	fpSize = 2048,
		std::uint32_t	numBitsPerFeature = 2 )

Construct a new RDKitFPArguments object.

Parameters

minPath	the minimum path length (in bonds) to be included
maxPath	the maximum path length (in bonds) to be included
useHs	toggles inclusion of Hs in paths (if the molecule has explicit Hs)
branchedPaths	toggles generation of branched subgraphs, not just linear paths
useBondOrder	toggles inclusion of bond orders in the path hashes
countSimulation	if set, use count simulation while generating the fingerprint
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
numBitsPerFeature	controls the number of bits that are set for each path/subgraph found

Member Function Documentation

fromJSON()

void RDKit::RDKitFP::RDKitFPArguments::fromJSON ( const boost::property_tree::ptree & pt )

overridevirtual

Reimplemented from RDKit::FingerprintArguments.

infoString()

std::string RDKit::RDKitFP::RDKitFPArguments::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::RDKitFP::RDKitFPArguments::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::FingerprintArguments.

Member Data Documentation

d_maxPath

unsigned int RDKit::RDKitFP::RDKitFPArguments::d_maxPath = 7

Definition at line 23 of file RDKitFPGenerator.h.

d_minPath

unsigned int RDKit::RDKitFP::RDKitFPArguments::d_minPath = 1

Definition at line 22 of file RDKitFPGenerator.h.

df_branchedPaths

bool RDKit::RDKitFP::RDKitFPArguments::df_branchedPaths = true

Definition at line 25 of file RDKitFPGenerator.h.

df_useBondOrder

bool RDKit::RDKitFP::RDKitFPArguments::df_useBondOrder = true

Definition at line 26 of file RDKitFPGenerator.h.

df_useHs

bool RDKit::RDKitFP::RDKitFPArguments::df_useHs = true

Definition at line 24 of file RDKitFPGenerator.h.

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

• RDKitFPGenerator.h