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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 |
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 |
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inline |
Definition at line 273 of file MolOps.h.
References RDKit::MolOps::adjustQueryProperties(), and RDKit::MolOps::renumberAtoms().
bool RDKit::MolOps::AdjustQueryParameters::adjustDegree |
add degree queries
Definition at line 257 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustDegreeFlags |
Definition at line 258 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
bool RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegree |
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustHeavyDegreeFlags |
bool RDKit::MolOps::AdjustQueryParameters::adjustRingCount |
add ring-count queries
Definition at line 259 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::adjustRingCountFlags |
Definition at line 260 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
bool RDKit::MolOps::AdjustQueryParameters::aromatizeIfPossible |
Definition at line 264 of file MolOps.h.
Referenced by RDKit::RxnOps::ChemDrawRxnAdjustParams(), RDKit::RxnOps::DefaultRxnAdjustParams(), and RDKit::RxnOps::MatchOnlyAtRgroupsAdjustParams().
bool RDKit::MolOps::AdjustQueryParameters::makeAtomsGeneric |
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::makeAtomsGenericFlags |
bool RDKit::MolOps::AdjustQueryParameters::makeBondsGeneric |
boost::uint32_t RDKit::MolOps::AdjustQueryParameters::makeBondsGenericFlags |
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().