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RDKit
Open-source cheminformatics and machine learning.
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#include <FMCS.h>
Public Member Functions | |
void | setMCSAtomTyperFromEnum (AtomComparator atomComp) |
void | setMCSAtomTyperFromConstChar (const char *atomComp) |
void | setMCSBondTyperFromEnum (BondComparator bondComp) |
void | setMCSBondTyperFromConstChar (const char *bondComp) |
Public Attributes | |
bool | MaximizeBonds = true |
double | Threshold = 1.0 |
unsigned | Timeout = -1 |
bool | Verbose = false |
MCSAtomCompareParameters | AtomCompareParameters |
MCSBondCompareParameters | BondCompareParameters |
MCSAtomCompareFunction | AtomTyper = MCSAtomCompareElements |
MCSBondCompareFunction | BondTyper = MCSBondCompareOrder |
void * | CompareFunctionsUserData = nullptr |
MCSProgressCallback | ProgressCallback |
void * | ProgressCallbackUserData = nullptr |
MCSFinalMatchCheckFunction | FinalMatchChecker |
std::string | InitialSeed = "" |
void RDKit::MCSParameters::setMCSAtomTyperFromConstChar | ( | const char * | atomComp | ) |
void RDKit::MCSParameters::setMCSAtomTyperFromEnum | ( | AtomComparator | atomComp | ) |
void RDKit::MCSParameters::setMCSBondTyperFromConstChar | ( | const char * | bondComp | ) |
void RDKit::MCSParameters::setMCSBondTyperFromEnum | ( | BondComparator | bondComp | ) |
MCSAtomCompareParameters RDKit::MCSParameters::AtomCompareParameters |
Definition at line 136 of file FMCS.h.
Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().
MCSAtomCompareFunction RDKit::MCSParameters::AtomTyper = MCSAtomCompareElements |
Definition at line 138 of file FMCS.h.
Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().
MCSBondCompareParameters RDKit::MCSParameters::BondCompareParameters |
Definition at line 137 of file FMCS.h.
Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().
MCSBondCompareFunction RDKit::MCSParameters::BondTyper = MCSBondCompareOrder |
Definition at line 139 of file FMCS.h.
Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().
void* RDKit::MCSParameters::CompareFunctionsUserData = nullptr |
Definition at line 140 of file FMCS.h.
Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().
MCSFinalMatchCheckFunction RDKit::MCSParameters::FinalMatchChecker |
MCSProgressCallback RDKit::MCSParameters::ProgressCallback |
void* RDKit::MCSParameters::ProgressCallbackUserData = nullptr |