RDKit
Open-source cheminformatics and machine learning.
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
 

Detailed Description

Definition at line 256 of file MolOps.h.

Constructor & Destructor Documentation

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

Member Data Documentation

bool RDKit::MolOps::AdjustQueryParameters::adjustDegree
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustDegreeFlags
bool RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegree

adjust the heavy-atom degree instead of overall degree

Definition at line 269 of file MolOps.h.

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

Definition at line 271 of file MolOps.h.

bool RDKit::MolOps::AdjustQueryParameters::adjustRingCount
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingCountFlags
bool RDKit::MolOps::AdjustQueryParameters::aromatizeIfPossible
bool RDKit::MolOps::AdjustQueryParameters::makeAtomsGeneric

convert atoms to generic queries (any atoms)

Definition at line 267 of file MolOps.h.

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

Definition at line 268 of file MolOps.h.

bool RDKit::MolOps::AdjustQueryParameters::makeBondsGeneric

convert bonds to generic queries (any bonds)

Definition at line 265 of file MolOps.h.

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

Definition at line 266 of file MolOps.h.

bool RDKit::MolOps::AdjustQueryParameters::makeDummiesQueries

convert dummy atoms without isotope labels to any-atom queries

Definition at line 262 of file MolOps.h.

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


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