RDKit::MolOps::AdjustQueryParameters Struct Reference

#include <MolOps.h>

Public Member Functions
	AdjustQueryParameters ()

Public Attributes
bool	adjustDegree
boost::uint32_t	adjustDegreeFlags
bool	adjustRingCount
boost::uint32_t	adjustRingCountFlags
bool	makeDummiesQueries
bool	aromatizeIfPossible
bool	makeBondsGeneric
boost::uint32_t	makeBondsGenericFlags
bool	makeAtomsGeneric
boost::uint32_t	makeAtomsGenericFlags
bool	adjustHeavyDegree
boost::uint32_t	adjustHeavyDegreeFlags
bool	adjustRingChain
boost::uint32_t	adjustRingChainFlags

Detailed Description

Definition at line 274 of file MolOps.h.

Constructor & Destructor Documentation

AdjustQueryParameters()

RDKit::MolOps::AdjustQueryParameters::AdjustQueryParameters ( )

inline

Definition at line 293 of file MolOps.h.

References RDKit::MolOps::adjustQueryProperties(), RDKIT_GRAPHMOL_EXPORT, and RDKit::MolOps::renumberAtoms().

Member Data Documentation

adjustDegree

bool RDKit::MolOps::AdjustQueryParameters::adjustDegree

add degree queries

Definition at line 275 of file MolOps.h.

Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().

adjustDegreeFlags

boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustDegreeFlags

Definition at line 276 of file MolOps.h.

Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().

adjustHeavyDegree

bool RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegree

adjust the heavy-atom degree instead of overall degree

Definition at line 287 of file MolOps.h.

adjustHeavyDegreeFlags

boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegreeFlags

Definition at line 289 of file MolOps.h.

adjustRingChain

bool RDKit::MolOps::AdjustQueryParameters::adjustRingChain

add ring-chain queries

Definition at line 290 of file MolOps.h.

adjustRingChainFlags

boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingChainFlags

Definition at line 291 of file MolOps.h.

adjustRingCount

bool RDKit::MolOps::AdjustQueryParameters::adjustRingCount

add ring-count queries

Definition at line 277 of file MolOps.h.

Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().

adjustRingCountFlags

boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingCountFlags

Definition at line 278 of file MolOps.h.

Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().

aromatizeIfPossible

bool RDKit::MolOps::AdjustQueryParameters::aromatizeIfPossible

Definition at line 282 of file MolOps.h.

Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().

makeAtomsGeneric

bool RDKit::MolOps::AdjustQueryParameters::makeAtomsGeneric

convert atoms to generic queries (any atoms)

Definition at line 285 of file MolOps.h.

makeAtomsGenericFlags

boost::uint32_t RDKit::MolOps::AdjustQueryParameters::makeAtomsGenericFlags

Definition at line 286 of file MolOps.h.

makeBondsGeneric

bool RDKit::MolOps::AdjustQueryParameters::makeBondsGeneric

convert bonds to generic queries (any bonds)

Definition at line 283 of file MolOps.h.

makeBondsGenericFlags

boost::uint32_t RDKit::MolOps::AdjustQueryParameters::makeBondsGenericFlags

Definition at line 284 of file MolOps.h.

makeDummiesQueries

bool RDKit::MolOps::AdjustQueryParameters::makeDummiesQueries

convert dummy atoms without isotope labels to any-atom queries

Definition at line 280 of file MolOps.h.

Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().

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

• MolOps.h