RDKit
Open-source cheminformatics and machine learning.
RDKit::ReactionFingerprintParams Struct Reference

#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
 
double bitRatioAgents
 
unsigned int nonAgentWeight
 
int agentWeight
 
unsigned int fpSize
 
FingerprintType fpType
 

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
includeAgentsinclude the agents of a reaction for fingerprint generation
bitRatioAgentsin structural fingerprints it determines the ratio of bits of the agents in the fingerprint
nonAgentWeightin difference fingerprints weight factor for reactants and products compared to agents
agentWeightif agents are included, agents could be weighted compared to reactants and products in difference fingerprints
fpSizenumber of bits of the fingerprint
fpTypekind of fingerprint used, e.g AtompairFP. Be aware that only AtompairFP, TopologicalTorsion and MorganFP were supported in the difference fingerprint.

Definition at line 74 of file ReactionFingerprints.h.

Constructor & Destructor Documentation

RDKit::ReactionFingerprintParams::ReactionFingerprintParams ( )
inline

Definition at line 75 of file ReactionFingerprints.h.

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

Definition at line 83 of file ReactionFingerprints.h.

Member Data Documentation

int RDKit::ReactionFingerprintParams::agentWeight

Definition at line 96 of file ReactionFingerprints.h.

double RDKit::ReactionFingerprintParams::bitRatioAgents

Definition at line 94 of file ReactionFingerprints.h.

unsigned int RDKit::ReactionFingerprintParams::fpSize

Definition at line 97 of file ReactionFingerprints.h.

FingerprintType RDKit::ReactionFingerprintParams::fpType

Definition at line 98 of file ReactionFingerprints.h.

bool RDKit::ReactionFingerprintParams::includeAgents

Definition at line 93 of file ReactionFingerprints.h.

unsigned int RDKit::ReactionFingerprintParams::nonAgentWeight

Definition at line 95 of file ReactionFingerprints.h.


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