RDKit
Open-source cheminformatics and machine learning.
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types.h File Reference
#include <RDGeneral/export.h>
#include <cmath>
#include "Invariant.h"
#include "Dict.h"
#include <vector>
#include <deque>
#include <map>
#include <set>
#include <string>
#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>

Go to the source code of this file.

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

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