RDKit
Open-source cheminformatics and machine learning.
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Parameters controlling the behavior of MolOps::adjustQueryProperties. More...
#include <MolOps.h>
Public Member Functions | |
AdjustQueryParameters () | |
Static Public Member Functions | |
static AdjustQueryParameters | noAdjustments () |
returns an AdjustQueryParameters object with all adjustments disabled | |
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 |
bool | adjustConjugatedFiveRings |
bool | setMDLFiveRingAromaticity |
bool | adjustSingleBondsToDegreeOneNeighbors |
bool | adjustSingleBondsBetweenAromaticAtoms |
Parameters controlling the behavior of MolOps::adjustQueryProperties.
Note that some of the options here are either directly contradictory or make no sense when combined with each other. We generally assume that client code is doing something sensible and don't attempt to detect possible conflicts or problems.
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inline |
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inlinestatic |
returns an AdjustQueryParameters object with all adjustments disabled
Definition at line 395 of file MolOps.h.
References adjustDegree, aromatizeIfPossible, and makeDummiesQueries.
bool RDKit::MolOps::AdjustQueryParameters::adjustConjugatedFiveRings |
add degree queries
Definition at line 345 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams(), and noAdjustments().
std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustDegreeFlags = ADJUST_IGNOREDUMMIES | ADJUST_IGNORECHAINS |
Definition at line 346 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegreeFlags |
std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingChainFlags = ADJUST_IGNORENONE |
add ring-count queries
Definition at line 348 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingCountFlags |
Definition at line 349 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
bool RDKit::MolOps::AdjustQueryParameters::adjustSingleBondsBetweenAromaticAtoms |
bool RDKit::MolOps::AdjustQueryParameters::adjustSingleBondsToDegreeOneNeighbors |
perceive and set aromaticity
Definition at line 355 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams(), and noAdjustments().
bool RDKit::MolOps::AdjustQueryParameters::makeAtomsGeneric |
std::uint32_t RDKit::MolOps::AdjustQueryParameters::makeAtomsGenericFlags = ADJUST_IGNORENONE |
bool RDKit::MolOps::AdjustQueryParameters::makeBondsGeneric |
std::uint32_t RDKit::MolOps::AdjustQueryParameters::makeBondsGenericFlags = ADJUST_IGNORENONE |
convert dummy atoms without isotope labels to any-atom queries
Definition at line 352 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams(), and noAdjustments().
bool RDKit::MolOps::AdjustQueryParameters::setMDLFiveRingAromaticity |
bool RDKit::MolOps::AdjustQueryParameters::useStereoCareForBonds |