#include <ReactionFingerprints.h>

Public Member Functions
	ReactionFingerprintParams ()

	ReactionFingerprintParams (bool includeAgents, double bitRatioAgents, unsigned int nonAgentWeight, int agentWeight, unsigned int fpSize, FingerprintType fpType)

Public Attributes
bool	includeAgents {false}

double	bitRatioAgents {0.2}

unsigned int	nonAgentWeight {10}

int	agentWeight {1}

unsigned int	fpSize {2048}

FingerprintType	fpType {AtomPairFP}

Detailed Description

A struct for storing parameters to manipulate the calculation of fingerprints of chemical reactions

Different parameters can be chosen to influence the generation of chemical reaction fingerprints. Generally different setting should be used for structural or difference fingerprints.

Parameters

includeAgents	include the agents of a reaction for fingerprint generation
bitRatioAgents	in structural fingerprints it determines the ratio of bits of the agents in the fingerprint
nonAgentWeight	in difference fingerprints weight factor for reactants and products compared to agents
agentWeight	if agents are included, agents could be weighted compared to reactants and products in difference fingerprints
fpSize	number of bits of the fingerprint
fpType	kind of fingerprint used, e.g AtompairFP. Be aware that only AtompairFP, TopologicalTorsion and MorganFP were supported in the difference fingerprint.

Definition at line 75 of file ReactionFingerprints.h.

Constructor & Destructor Documentation

◆ ReactionFingerprintParams() [1/2]

RDKit::ReactionFingerprintParams::ReactionFingerprintParams ( )

inline

Definition at line 76 of file ReactionFingerprints.h.

◆ ReactionFingerprintParams() [2/2]

RDKit::ReactionFingerprintParams::ReactionFingerprintParams	(	bool	includeAgents,
		double	bitRatioAgents,
		unsigned int	nonAgentWeight,
		int	agentWeight,
		unsigned int	fpSize,
		FingerprintType	fpType )

inline

Definition at line 78 of file ReactionFingerprints.h.

Member Data Documentation

◆ agentWeight

int RDKit::ReactionFingerprintParams::agentWeight {1}

Definition at line 91 of file ReactionFingerprints.h.

◆ bitRatioAgents

double RDKit::ReactionFingerprintParams::bitRatioAgents {0.2}

Definition at line 89 of file ReactionFingerprints.h.

◆ fpSize

unsigned int RDKit::ReactionFingerprintParams::fpSize {2048}

Definition at line 92 of file ReactionFingerprints.h.

◆ fpType

FingerprintType RDKit::ReactionFingerprintParams::fpType {AtomPairFP}

Definition at line 93 of file ReactionFingerprints.h.

◆ includeAgents

bool RDKit::ReactionFingerprintParams::includeAgents {false}

Definition at line 88 of file ReactionFingerprints.h.

◆ nonAgentWeight

unsigned int RDKit::ReactionFingerprintParams::nonAgentWeight {10}

Definition at line 90 of file ReactionFingerprints.h.

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

ReactionFingerprints.h

Public Member Functions

Public Attributes