RDKit::RDKitFP::RDKitFPArguments< OutputType > Class Template Reference

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPArguments< OutputType >:

Public Member Functions
OutputType	getResultSize () const override
	Returns the size of the fingerprint based on arguments. More...
std::string	infoString () const override
	method that returns information string about the fingerprint specific argument set and the arguments themselves More...
	RDKitFPArguments (unsigned int minPath, unsigned int maxPath, bool useHs, bool branchedPaths, bool useBondOrder, bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature)
	Construct a new RDKitFPArguments object. More...
Public Member Functions inherited from RDKit::FingerprintArguments< OutputType >
	FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1)
virtual OutputType	getResultSize () const =0
	Returns the size of the fingerprint based on arguments. More...
virtual std::string	infoString () const =0
	method that returns information string about the fingerprint specific argument set and the arguments themselves More...
std::string	commonArgumentsString () const
	method that returns information string about common fingerprinting arguments' values More...
virtual	~FingerprintArguments ()

Public Attributes
const unsigned int	d_minPath
const unsigned int	d_maxPath
const bool	df_useHs
const bool	df_branchedPaths
const bool	df_useBondOrder
Public Attributes inherited from RDKit::FingerprintArguments< OutputType >
const bool	d_countSimulation
const std::vector< std::uint32_t >	d_countBounds
const std::uint32_t	d_fpSize
const std::uint32_t	d_numBitsPerFeature

Detailed Description

template<typename OutputType>
class RDKit::RDKitFP::RDKitFPArguments< OutputType >

Definition at line 21 of file RDKitFPGenerator.h.

Constructor & Destructor Documentation

RDKitFPArguments()

template<typename OutputType >

RDKit::RDKitFP::RDKitFPArguments< OutputType >::RDKitFPArguments	(	unsigned int	minPath,
		unsigned int	maxPath,
		bool	useHs,
		bool	branchedPaths,
		bool	useBondOrder,
		bool	countSimulation,
		const std::vector< std::uint32_t >	countBounds,
		std::uint32_t	fpSize,
		std::uint32_t	numBitsPerFeature
	)

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

getResultSize()

template<typename OutputType >

OutputType RDKit::RDKitFP::RDKitFPArguments< OutputType >::getResultSize ( ) const

overridevirtual

Returns the size of the fingerprint based on arguments.

Returns

OutputType size of the fingerprint

Implements RDKit::FingerprintArguments< OutputType >.

infoString()

template<typename OutputType >

std::string RDKit::RDKitFP::RDKitFPArguments< OutputType >::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< OutputType >.

Member Data Documentation

d_maxPath

template<typename OutputType >

const unsigned int RDKit::RDKitFP::RDKitFPArguments< OutputType >::d_maxPath

Definition at line 25 of file RDKitFPGenerator.h.

d_minPath

template<typename OutputType >

const unsigned int RDKit::RDKitFP::RDKitFPArguments< OutputType >::d_minPath

Definition at line 24 of file RDKitFPGenerator.h.

df_branchedPaths

template<typename OutputType >

const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_branchedPaths

Definition at line 27 of file RDKitFPGenerator.h.

df_useBondOrder

template<typename OutputType >

const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_useBondOrder

Definition at line 28 of file RDKitFPGenerator.h.

df_useHs

template<typename OutputType >

const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_useHs

Definition at line 26 of file RDKitFPGenerator.h.

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

• RDKitFPGenerator.h