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RDKit
Open-source cheminformatics and machine learning.
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#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 |
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inline |
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().
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().
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 318 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 319 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
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().
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 322 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
bool RDKit::MolOps::AdjustQueryParameters::useStereoCareForBonds |