RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Public Attributes | List of all members
RDKit::detail::MCSParametersInternal Struct Reference

#include <FMCS.h>

Inheritance diagram for RDKit::detail::MCSParametersInternal:
RDKit::MCSParameters

Public Member Functions

 MCSParametersInternal ()
 
 ~MCSParametersInternal ()
 
 MCSParametersInternal (const MCSParameters *params)
 
- Public Member Functions inherited from RDKit::MCSParameters
 MCSParameters ()
 
 MCSParameters (const MCSParameters *other)
 
 MCSParameters (const MCSParameters &other)=default
 
MCSParameters & operator= (const MCSParameters &other)=default
 
virtual ~MCSParameters ()
 
void setMCSAtomTyperFromEnum (AtomComparator atomComp)
 
void setMCSAtomTyperFromConstChar (const char *atomComp)
 
void setMCSBondTyperFromEnum (BondComparator bondComp)
 
void setMCSBondTyperFromConstChar (const char *bondComp)
 

Public Attributes

MCSFinalMatchCheckFunction UserFinalMatchChecker = nullptr
 
- Public Attributes inherited from RDKit::MCSParameters
bool StoreAll = false
 
bool MaximizeBonds = true
 
double Threshold = 1.0
 
unsigned int Timeout = 0
 
bool Verbose = false
 
MCSAtomCompareParameters AtomCompareParameters
 
MCSBondCompareParameters BondCompareParameters
 
MCSAtomCompareFunction AtomTyper = MCSAtomCompareElements
 
MCSBondCompareFunction BondTyper = MCSBondCompareOrder
 
void * CompareFunctionsUserData = nullptr
 
MCSProgressCallback ProgressCallback
 
void * ProgressCallbackUserData = nullptr
 
MCSFinalMatchCheckFunction FinalMatchChecker = nullptr
 
void * FinalMatchCheckerUserData = nullptr
 
MCSAcceptanceFunction ShouldAcceptMCS = nullptr
 
void * ShouldAcceptMCSUserData = nullptr
 
std::string InitialSeed = ""
 

Detailed Description

Definition at line 186 of file FMCS.h.

Constructor & Destructor Documentation

◆ MCSParametersInternal() [1/2]

RDKit::detail::MCSParametersInternal::MCSParametersInternal ( )
inline

Definition at line 187 of file FMCS.h.

◆ ~MCSParametersInternal()

RDKit::detail::MCSParametersInternal::~MCSParametersInternal ( )
inline

Definition at line 188 of file FMCS.h.

◆ MCSParametersInternal() [2/2]

RDKit::detail::MCSParametersInternal::MCSParametersInternal ( const MCSParameters * params)

Member Data Documentation

◆ UserFinalMatchChecker

MCSFinalMatchCheckFunction RDKit::detail::MCSParametersInternal::UserFinalMatchChecker = nullptr

Definition at line 190 of file FMCS.h.

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