RDKit
Open-source cheminformatics and machine learning.
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

◆ adjustDegreeFlags

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

◆ 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:

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

◆ adjustRingCountFlags

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

◆ aromatizeIfPossible

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

◆ 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.


The documentation for this struct was generated from the following file:
RDKit::MolOps::ADJUST_IGNORECHAINS
@ ADJUST_IGNORECHAINS
Definition: MolOps.h:306
RDKit::MolOps::ADJUST_IGNOREDUMMIES
@ ADJUST_IGNOREDUMMIES
Definition: MolOps.h:308