#include <RDGeneral/export.h>
#include <cmath>
#include "Invariant.h"
#include "Dict.h"
#include <vector>
#include <deque>
#include <map>
#include <set>
#include <string>
#include <string_view>
#include <algorithm>
#include <numeric>
#include <list>
#include <limits>
#include <cstring>
#include <any>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/lexical_cast.hpp>
#include <RDGeneral/BoostEndInclude.h>

Classes
struct	RDKit::ltDouble
	functor to compare two doubles with a tolerance More...
struct	RDKit::larger_of< T >
	functor for returning the larger of two values More...
struct	RDKit::charptr_functor
	functor for comparing two strings More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::detail
namespace	RDKit::common_properties

Typedefs
typedef long long int	RDKit::LONGINT
typedef unsigned int	RDKit::UINT
typedef unsigned short	RDKit::USHORT
typedef unsigned char	RDKit::UCHAR
typedef std::vector< int >	RDKit::INT_VECT
typedef INT_VECT::iterator	RDKit::INT_VECT_I
typedef INT_VECT::const_iterator	RDKit::INT_VECT_CI
typedef INT_VECT::reverse_iterator	RDKit::INT_VECT_RI
typedef INT_VECT::const_reverse_iterator	RDKit::INT_VECT_CRI
typedef std::list< int >	RDKit::INT_LIST
typedef INT_LIST::iterator	RDKit::INT_LIST_I
typedef INT_LIST::const_iterator	RDKit::INT_LIST_CI
typedef std::list< INT_VECT >	RDKit::LIST_INT_VECT
typedef LIST_INT_VECT::iterator	RDKit::LIST_INT_VECT_I
typedef LIST_INT_VECT::const_iterator	RDKit::LIST_INT_VECT_CI
typedef std::vector< INT_VECT >	RDKit::VECT_INT_VECT
typedef VECT_INT_VECT::iterator	RDKit::VECT_INT_VECT_I
typedef VECT_INT_VECT::const_iterator	RDKit::VECT_INT_VECT_CI
typedef std::vector< UINT >::const_iterator	RDKit::UINT_VECT_CI
typedef std::vector< UINT >	RDKit::UINT_VECT
typedef std::vector< std::string >::const_iterator	RDKit::STR_VECT_CI
typedef std::vector< std::string >::iterator	RDKit::STR_VECT_I
typedef std::vector< double >	RDKit::DOUBLE_VECT
typedef DOUBLE_VECT::iterator	RDKit::DOUBLE_VECT_I
typedef DOUBLE_VECT::const_iterator	RDKit::DOUBLE_VECT_CI
typedef std::vector< DOUBLE_VECT >	RDKit::VECT_DOUBLE_VECT
typedef VECT_DOUBLE_VECT::iterator	RDKit::VECT_DOUBLE_VECT_I
typedef VECT_DOUBLE_VECT::const_iterator	RDKit::VECT_DOUBLE_VECT_CI
typedef std::map< std::string, UINT >	RDKit::STR_UINT_MAP
typedef std::map< std::string, UINT >::const_iterator	RDKit::STR_UINT_MAP_CI
typedef std::map< int, INT_VECT >	RDKit::INT_INT_VECT_MAP
typedef INT_INT_VECT_MAP::const_iterator	RDKit::INT_INT_VECT_MAP_CI
typedef std::map< int, int >	RDKit::INT_MAP_INT
typedef INT_MAP_INT::iterator	RDKit::INT_MAP_INT_I
typedef INT_MAP_INT::const_iterator	RDKit::INT_MAP_INT_CI
typedef std::deque< int >	RDKit::INT_DEQUE
typedef INT_DEQUE::iterator	RDKit::INT_DEQUE_I
typedef INT_DEQUE::const_iterator	RDKit::INT_DEQUE_CI
typedef std::map< int, INT_DEQUE >	RDKit::INT_INT_DEQ_MAP
typedef INT_INT_DEQ_MAP::const_iterator	RDKit::INT_INT_DEQ_MAP_CI
typedef std::set< int >	RDKit::INT_SET
typedef INT_SET::iterator	RDKit::INT_SET_I
typedef INT_SET::const_iterator	RDKit::INT_SET_CI
typedef std::map< double, int, ltDouble >	RDKit::DOUBLE_INT_MAP
	std::map from double to integer.

Functions
RDKIT_RDGENERAL_EXPORT void	RDKit::Union (const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res)
	calculate the union of two INT_VECTs and put the results in a third vector
RDKIT_RDGENERAL_EXPORT void	RDKit::Intersect (const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res)
	calculate the intersection of two INT_VECTs and put the results in a third vector
RDKIT_RDGENERAL_EXPORT void	RDKit::Union (const VECT_INT_VECT &rings, INT_VECT &res, const INT_VECT *exclude=nullptr)
	calculating the union of the INT_VECT's in a VECT_INT_VECT
RDKIT_RDGENERAL_EXPORT int	RDKit::nextCombination (INT_VECT &comb, int tot)
	given a current combination of numbers change it to the next possible

Variables
constexpr std::string_view	RDKit::detail::computedPropName = "__computedProps"
constexpr std::string_view	RDKit::common_properties::TWOD = "2D"
constexpr std::string_view	RDKit::common_properties::BalabanJ = "BalabanJ"
constexpr std::string_view	RDKit::common_properties::BalanbanJ = "BalanbanJ"
constexpr std::string_view	RDKit::common_properties::Discrims = "Discrims"
constexpr std::string_view	RDKit::common_properties::DistanceMatrix_Paths = "DistanceMatrix_Paths"
constexpr std::string_view	RDKit::common_properties::MolFileComments = "MolFileComments"
constexpr std::string_view	RDKit::common_properties::MolFileInfo = "MolFileInfo"
constexpr std::string_view	RDKit::common_properties::NullBond = "NullBond"
constexpr std::string_view	RDKit::common_properties::_2DConf = "_2DConf"
constexpr std::string_view	RDKit::common_properties::_3DConf = "_3DConf"
constexpr std::string_view	RDKit::common_properties::_AtomID = "_AtomID"
constexpr std::string_view	RDKit::common_properties::_BondsPotentialStereo
constexpr std::string_view	RDKit::common_properties::_ChiralAtomRank = "_chiralAtomRank"
constexpr std::string_view	RDKit::common_properties::_CIPCode = "_CIPCode"
constexpr std::string_view	RDKit::common_properties::_CIPRank = "_CIPRank"
constexpr std::string_view	RDKit::common_properties::_CIPComputed = "_CIPComputed"
constexpr std::string_view	RDKit::common_properties::_CIPNeighborOrder = "_CIPNeighborOrder"
constexpr std::string_view	RDKit::common_properties::_CanonicalRankingNumber
constexpr std::string_view	RDKit::common_properties::_ChiralityPossible = "_ChiralityPossible"
constexpr std::string_view	RDKit::common_properties::_CrippenLogP = "_CrippenLogP"
constexpr std::string_view	RDKit::common_properties::_CrippenMR = "_CrippenMR"
constexpr std::string_view	RDKit::common_properties::_MMFFSanitized = "_MMFFSanitized"
constexpr std::string_view	RDKit::common_properties::_MolFileChiralFlag = "_MolFileChiralFlag"
constexpr std::string_view	RDKit::common_properties::MRV_SMA = "MRV SMA"
constexpr std::string_view	RDKit::common_properties::_MolFileRLabel = "_MolFileRLabel"
constexpr std::string_view	RDKit::common_properties::_MolFileAtomQuery = "_MolFileAtomQuery"
constexpr std::string_view	RDKit::common_properties::_MolFileBondQuery = "_MolFileBondQuery"
constexpr std::string_view	RDKit::common_properties::_MolFileBondEndPts = "_MolFileBondEndPts"
constexpr std::string_view	RDKit::common_properties::_MolFileBondAttach = "_MolFileBondAttach"
constexpr std::string_view	RDKit::common_properties::_MolFileBondType = "_MolFileBondType"
constexpr std::string_view	RDKit::common_properties::_MolFileBondStereo = "_MolFileBondStereo"
constexpr std::string_view	RDKit::common_properties::_MolFileBondCfg = "_MolFileBondCfg"
constexpr std::string_view	RDKit::common_properties::_Name = "_Name"
constexpr std::string_view	RDKit::common_properties::_NeedsQueryScan = "_NeedsQueryScan"
constexpr std::string_view	RDKit::common_properties::_NonExplicit3DChirality
constexpr std::string_view	RDKit::common_properties::_QueryFormalCharge = "_QueryFormalCharge"
constexpr std::string_view	RDKit::common_properties::_QueryHCount = "_QueryHCount"
constexpr std::string_view	RDKit::common_properties::_QueryIsotope = "_QueryIsotope"
constexpr std::string_view	RDKit::common_properties::_QueryMass = "_QueryMass"
constexpr std::string_view	RDKit::common_properties::_ReactionDegreeChanged
constexpr std::string_view	RDKit::common_properties::reactantAtomIdx = "react_atom_idx"
constexpr std::string_view	RDKit::common_properties::reactionMapNum = "old_mapno"
constexpr std::string_view	RDKit::common_properties::reactantIdx = "react_idx"
constexpr std::string_view	RDKit::common_properties::_RingClosures = "_RingClosures"
constexpr std::string_view	RDKit::common_properties::_SLN_s = "_SLN_s"
constexpr std::string_view	RDKit::common_properties::_SmilesStart = "_SmilesStart"
constexpr std::string_view	RDKit::common_properties::_StereochemDone = "_StereochemDone"
constexpr std::string_view	RDKit::common_properties::_TraversalBondIndexOrder
constexpr std::string_view	RDKit::common_properties::_TraversalRingClosureBond
constexpr std::string_view	RDKit::common_properties::_TraversalStartPoint = "_TraversalStartPoint"
constexpr std::string_view	RDKit::common_properties::_TriposAtomType = "_TriposAtomType"
constexpr std::string_view	RDKit::common_properties::_Unfinished_SLN_ = "_Unfinished_SLN_"
constexpr std::string_view	RDKit::common_properties::_UnknownStereo = "_UnknownStereo"
constexpr std::string_view	RDKit::common_properties::_connectivityHKDeltas
constexpr std::string_view	RDKit::common_properties::_connectivityNVals = "_connectivityNVals"
constexpr std::string_view	RDKit::common_properties::_crippenLogP = "_crippenLogP"
constexpr std::string_view	RDKit::common_properties::_crippenLogPContribs = "_crippenLogPContribs"
constexpr std::string_view	RDKit::common_properties::_crippenMR = "_crippenMR"
constexpr std::string_view	RDKit::common_properties::_crippenMRContribs = "_crippenMRContribs"
constexpr std::string_view	RDKit::common_properties::_GasteigerCharge = "_GasteigerCharge"
constexpr std::string_view	RDKit::common_properties::_GasteigerHCharge = "_GasteigerHCharge"
constexpr std::string_view	RDKit::common_properties::_doIsoSmiles = "_doIsoSmiles"
constexpr std::string_view	RDKit::common_properties::_fragSMARTS = "_fragSMARTS"
constexpr std::string_view	RDKit::common_properties::_hasMassQuery = "_hasMassQuery"
constexpr std::string_view	RDKit::common_properties::_labuteASA = "_labuteASA"
constexpr std::string_view	RDKit::common_properties::_labuteAtomContribs = "_labuteAtomContribs"
constexpr std::string_view	RDKit::common_properties::_labuteAtomHContrib = "_labuteAtomHContrib"
constexpr std::string_view	RDKit::common_properties::_protected = "_protected"
constexpr std::string_view	RDKit::common_properties::_queryRootAtom = "_queryRootAtom"
constexpr std::string_view	RDKit::common_properties::_ringStereoAtoms = "_ringStereoAtoms"
constexpr std::string_view	RDKit::common_properties::_ringStereoWarning = "_ringStereoWarning"
constexpr std::string_view	RDKit::common_properties::_ringStereochemCand = "_ringStereochemCand"
constexpr std::string_view	RDKit::common_properties::_ringStereoOtherAtom = "_ringStereoOtherAtom"
constexpr std::string_view	RDKit::common_properties::_mesoOtherAtom = "_mesoOtherAtom"
constexpr std::string_view	RDKit::common_properties::_chiralPermutation = "_chiralPermutation"
constexpr std::string_view	RDKit::common_properties::_smilesAtomOutputOrder
constexpr std::string_view	RDKit::common_properties::_smilesBondOutputOrder
constexpr std::string_view	RDKit::common_properties::_starred = "_starred"
constexpr std::string_view	RDKit::common_properties::_supplementalSmilesLabel
constexpr std::string_view	RDKit::common_properties::_tpsa = "_tpsa"
constexpr std::string_view	RDKit::common_properties::_tpsaAtomContribs = "_tpsaAtomContribs"
constexpr std::string_view	RDKit::common_properties::_unspecifiedOrder = "_unspecifiedOrder"
constexpr std::string_view	RDKit::common_properties::_brokenChirality = "_brokenChirality"
constexpr std::string_view	RDKit::common_properties::_rgroupAtomMaps = "_rgroupAtomMaps"
constexpr std::string_view	RDKit::common_properties::_rgroupBonds = "_rgroupBonds"
constexpr std::string_view	RDKit::common_properties::_rgroupTargetAtoms = "_rgroupTargetAtoms"
constexpr std::string_view	RDKit::common_properties::_rgroupTargetBonds = "_rgroupTargetBonds"
constexpr std::string_view	RDKit::common_properties::dummyLabel = "dummyLabel"
constexpr std::string_view	RDKit::common_properties::extraRings = "extraRings"
constexpr std::string_view	RDKit::common_properties::isImplicit = "isImplicit"
constexpr std::string_view	RDKit::common_properties::maxAttachIdx = "maxAttachIdx"
constexpr std::string_view	RDKit::common_properties::molAtomMapNumber = "molAtomMapNumber"
constexpr std::string_view	RDKit::common_properties::molFileAlias = "molFileAlias"
constexpr std::string_view	RDKit::common_properties::molFileValue = "molFileValue"
constexpr std::string_view	RDKit::common_properties::molInversionFlag = "molInversionFlag"
constexpr std::string_view	RDKit::common_properties::molParity = "molParity"
constexpr std::string_view	RDKit::common_properties::molStereoCare = "molStereoCare"
constexpr std::string_view	RDKit::common_properties::molRxnComponent = "molRxnComponent"
constexpr std::string_view	RDKit::common_properties::molRxnRole = "molRxnRole"
constexpr std::string_view	RDKit::common_properties::molTotValence = "molTotValence"
constexpr std::string_view	RDKit::common_properties::molFileLinkNodes = "_molLinkNodes"
constexpr std::string_view	RDKit::common_properties::numArom = "numArom"
constexpr std::string_view	RDKit::common_properties::ringMembership = "ringMembership"
constexpr std::string_view	RDKit::common_properties::smilesSymbol = "smilesSymbol"
constexpr std::string_view	RDKit::common_properties::atomLabel = "atomLabel"
constexpr std::string_view	RDKit::common_properties::OxidationNumber = "OxidationNumber"
constexpr std::string_view	RDKit::common_properties::internalRgroupSmiles = "internalRgroupSmiles"
constexpr std::string_view	RDKit::common_properties::molRingBondCount = "molRingBondCount"
constexpr std::string_view	RDKit::common_properties::molSubstCount = "molSubstCount"
constexpr std::string_view	RDKit::common_properties::molAttachPoint = "molAttchpt"
constexpr std::string_view	RDKit::common_properties::molAttachOrder = "molAttchord"
constexpr std::string_view	RDKit::common_properties::molAttachOrderTemplate
constexpr std::string_view	RDKit::common_properties::molAtomClass = "molClass"
constexpr std::string_view	RDKit::common_properties::molAtomSeqId = "molSeqid"
constexpr std::string_view	RDKit::common_properties::molAtomSeqName = "molSeqName"
constexpr std::string_view	RDKit::common_properties::molRxnExactChange = "molRxnExachg"
constexpr std::string_view	RDKit::common_properties::molReactStatus = "molReactStatus"
constexpr std::string_view	RDKit::common_properties::_fromAttachPoint = "_fromAttchpt"
constexpr std::string_view	RDKit::common_properties::natReplace = "natReplace"
constexpr std::string_view	RDKit::common_properties::templateNames = "templateNames"
constexpr std::string_view	RDKit::common_properties::molNote = "molNote"
constexpr std::string_view	RDKit::common_properties::atomNote = "atomNote"
constexpr std::string_view	RDKit::common_properties::bondNote = "bondNote"
constexpr std::string_view	RDKit::common_properties::_isotopicHs = "_isotopicHs"
constexpr std::string_view	RDKit::common_properties::_QueryAtomGenericLabel
constexpr std::string_view	RDKit::common_properties::_displayLabel = "_displayLabel"
constexpr std::string_view	RDKit::common_properties::_displayLabelW = "_displayLabelW"
RDKIT_RDGENERAL_EXPORT const double	RDKit::MAX_DOUBLE
RDKIT_RDGENERAL_EXPORT const double	RDKit::EPS_DOUBLE
RDKIT_RDGENERAL_EXPORT const double	RDKit::SMALL_DOUBLE
RDKIT_RDGENERAL_EXPORT const double	RDKit::MAX_INT
RDKIT_RDGENERAL_EXPORT const double	RDKit::MAX_LONGINT

Classes

Namespaces

Typedefs

Functions

Variables