RDKit::MolOps::AdjustQueryParameters Struct Reference

#include <MolOps.h>

Public Member Functions
	AdjustQueryParameters ()

Public Attributes
bool	adjustDegree = true
std::uint32_t	adjustDegreeFlags = ADJUST_IGNOREDUMMIES | ADJUST_IGNORECHAINS
bool	adjustRingCount = false
std::uint32_t	adjustRingCountFlags
bool	makeDummiesQueries = true
bool	aromatizeIfPossible = true
bool	makeBondsGeneric
std::uint32_t	makeBondsGenericFlags = ADJUST_IGNORENONE
bool	makeAtomsGeneric
std::uint32_t	makeAtomsGenericFlags = ADJUST_IGNORENONE
bool	adjustHeavyDegree = false
std::uint32_t	adjustHeavyDegreeFlags
bool	adjustRingChain = false
std::uint32_t	adjustRingChainFlags = ADJUST_IGNORENONE
bool	useStereoCareForBonds

Detailed Description

Definition at line 314 of file MolOps.h.

Constructor & Destructor Documentation

AdjustQueryParameters()

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

inline

Definition at line 347 of file MolOps.h.

Member Data Documentation

adjustDegree

bool RDKit::MolOps::AdjustQueryParameters::adjustDegree = true

add degree queries

Definition at line 315 of file MolOps.h.

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

adjustDegreeFlags

std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustDegreeFlags = ADJUST_IGNOREDUMMIES | ADJUST_IGNORECHAINS

Definition at line 316 of file MolOps.h.

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

adjustHeavyDegree

bool RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegree = false

adjust the heavy-atom degree instead of overall degree

Definition at line 335 of file MolOps.h.

adjustHeavyDegreeFlags

std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegreeFlags

Initial value:

=
      ADJUST_IGNOREDUMMIES | ADJUST_IGNORECHAINS

Definition at line 337 of file MolOps.h.

adjustRingChain

bool RDKit::MolOps::AdjustQueryParameters::adjustRingChain = false

add ring-chain queries

Definition at line 340 of file MolOps.h.

adjustRingChainFlags

std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingChainFlags = ADJUST_IGNORENONE

Definition at line 341 of file MolOps.h.

adjustRingCount

bool RDKit::MolOps::AdjustQueryParameters::adjustRingCount = false

add ring-count queries

Definition at line 318 of file MolOps.h.

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

adjustRingCountFlags

std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingCountFlags

Initial value:

=
      ADJUST_IGNOREDUMMIES | ADJUST_IGNORECHAINS

Definition at line 319 of file MolOps.h.

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

aromatizeIfPossible

bool RDKit::MolOps::AdjustQueryParameters::aromatizeIfPossible = true

perceive and set aromaticity

Definition at line 325 of file MolOps.h.

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

makeAtomsGeneric

bool RDKit::MolOps::AdjustQueryParameters::makeAtomsGeneric

Initial value:

=
      false

convert atoms to generic queries (any atoms)

Definition at line 331 of file MolOps.h.

makeAtomsGenericFlags

std::uint32_t RDKit::MolOps::AdjustQueryParameters::makeAtomsGenericFlags = ADJUST_IGNORENONE

Definition at line 333 of file MolOps.h.

makeBondsGeneric

bool RDKit::MolOps::AdjustQueryParameters::makeBondsGeneric

Initial value:

=
      false

convert bonds to generic queries (any bonds)

Definition at line 327 of file MolOps.h.

makeBondsGenericFlags

std::uint32_t RDKit::MolOps::AdjustQueryParameters::makeBondsGenericFlags = ADJUST_IGNORENONE

Definition at line 329 of file MolOps.h.

makeDummiesQueries

bool RDKit::MolOps::AdjustQueryParameters::makeDummiesQueries = true

convert dummy atoms without isotope labels to any-atom queries

Definition at line 322 of file MolOps.h.

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

useStereoCareForBonds

bool RDKit::MolOps::AdjustQueryParameters::useStereoCareForBonds

Initial value:

=
      false

remove stereochemistry info from double bonds that do not have the stereoCare property set

Definition at line 343 of file MolOps.h.

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

• MolOps.h