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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 More... | |
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 392 of file MolOps.h.
References adjustDegree, aromatizeIfPossible, and makeDummiesQueries.
bool RDKit::MolOps::AdjustQueryParameters::adjustConjugatedFiveRings |
bool RDKit::MolOps::AdjustQueryParameters::adjustDegree = true |
add degree queries
Definition at line 343 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 344 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
bool RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegree = false |
std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegreeFlags |
bool RDKit::MolOps::AdjustQueryParameters::adjustRingChain = false |
std::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingChainFlags = ADJUST_IGNORENONE |
bool RDKit::MolOps::AdjustQueryParameters::adjustRingCount = false |
add ring-count queries
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::adjustRingCountFlags |
Definition at line 347 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 |
bool RDKit::MolOps::AdjustQueryParameters::aromatizeIfPossible = true |
perceive and set aromaticity
Definition at line 353 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 |
bool RDKit::MolOps::AdjustQueryParameters::makeDummiesQueries = true |
convert dummy atoms without isotope labels to any-atom queries
Definition at line 350 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 |