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RDKit
Open-source cheminformatics and machine learning.
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#include <FMCS.h>
Public Member Functions | |
MCSParametersInternal () | |
~MCSParametersInternal () | |
MCSParametersInternal (const MCSParameters *params) | |
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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 |
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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 = "" |
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inline |
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inline |
RDKit::detail::MCSParametersInternal::MCSParametersInternal | ( | const MCSParameters * | params | ) |
MCSFinalMatchCheckFunction RDKit::detail::MCSParametersInternal::UserFinalMatchChecker = nullptr |