RDKit: types.h File Reference

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types.h File Reference
`#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 <RDGeneral/BoostStartInclude.h>`
`#include <boost/any.hpp>`
`#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
| RDKit
| Std stuff.
| RDKit::detail
| 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. More...

## Functions
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 More...
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 More...
void | RDKit::Union (const VECT_INT_VECT &rings, INT_VECT &res, const INT_VECT *exclude=NULL)
| calculating the union of the INT_VECT's in a VECT_INT_VECT More...
int | RDKit::nextCombination (INT_VECT &comb, int tot)
| given a current combination of numbers change it to the next possible More...
double | RDKit::round (double v)
| rounds a value to the closest int More...

## Variables
const std::string | RDKit::detail::computedPropName
const std::string | RDKit::common_properties::_Name
const std::string | RDKit::common_properties::MolFileInfo
const std::string | RDKit::common_properties::MolFileComments
const std::string | RDKit::common_properties::_2DConf
const std::string | RDKit::common_properties::_3DConf
const std::string | RDKit::common_properties::_doIsoSmiles
const std::string | RDKit::common_properties::extraRings
const std::string | RDKit::common_properties::_smilesAtomOutputOrder
const std::string | RDKit::common_properties::_StereochemDone
const std::string | RDKit::common_properties::_NeedsQueryScan
const std::string | RDKit::common_properties::_fragSMARTS
const std::string | RDKit::common_properties::maxAttachIdx
const std::string | RDKit::common_properties::origNoImplicit
const std::string | RDKit::common_properties::ringMembership
const std::string | RDKit::common_properties::_connectivityHKDeltas
const std::string | RDKit::common_properties::_connectivityNVals
const std::string | RDKit::common_properties::_crippenLogP
const std::string | RDKit::common_properties::_crippenLogPContribs
const std::string | RDKit::common_properties::_crippenMR
const std::string | RDKit::common_properties::_crippenMRContribs
const std::string | RDKit::common_properties::_labuteASA
const std::string | RDKit::common_properties::_labuteAtomContribs
const std::string | RDKit::common_properties::_labuteAtomHContrib
const std::string | RDKit::common_properties::_tpsa
const std::string | RDKit::common_properties::_tpsaAtomContribs
const std::string | RDKit::common_properties::numArom
const std::string | RDKit::common_properties::_MMFFSanitized
const std::string | RDKit::common_properties::_CrippenLogP
const std::string | RDKit::common_properties::_CrippenMR
const std::string | RDKit::common_properties::_BondsPotentialStereo
const std::string | RDKit::common_properties::_CIPCode
const std::string | RDKit::common_properties::_CIPRank
const std::string | RDKit::common_properties::_ChiralityPossible
const std::string | RDKit::common_properties::_UnknownStereo
const std::string | RDKit::common_properties::_ringStereoAtoms
const std::string | RDKit::common_properties::_ringStereochemCand
const std::string | RDKit::common_properties::_ringStereoWarning
const std::string | RDKit::common_properties::_SmilesStart
const std::string | RDKit::common_properties::_TraversalBondIndexOrder
const std::string | RDKit::common_properties::_TraversalRingClosureBond
const std::string | RDKit::common_properties::_TraversalStartPoint
const std::string | RDKit::common_properties::_queryRootAtom
const std::string | RDKit::common_properties::_hasMassQuery
const std::string | RDKit::common_properties::_protected
const std::string | RDKit::common_properties::_supplementalSmilesLabel
const std::string | RDKit::common_properties::_unspecifiedOrder
const std::string | RDKit::common_properties::_RingClosures
const std::string | RDKit::common_properties::atomLabel
const std::string | RDKit::common_properties::molAtomMapNumber
const std::string | RDKit::common_properties::molFileAlias
const std::string | RDKit::common_properties::molFileValue
const std::string | RDKit::common_properties::molInversionFlag
const std::string | RDKit::common_properties::molParity
const std::string | RDKit::common_properties::molRxnComponent
const std::string | RDKit::common_properties::molRxnRole
const std::string | RDKit::common_properties::molTotValence
const std::string | RDKit::common_properties::_MolFileRLabel
const std::string | RDKit::common_properties::_MolFileChiralFlag
const std::string | RDKit::common_properties::dummyLabel
const std::string | RDKit::common_properties::_QueryFormalCharge
const std::string | RDKit::common_properties::_QueryHCount
const std::string | RDKit::common_properties::_QueryIsotope
const std::string | RDKit::common_properties::_QueryMass
const std::string | RDKit::common_properties::_ReactionDegreeChanged
const std::string | RDKit::common_properties::NullBond
const std::string | RDKit::common_properties::_rgroupAtomMaps
const std::string | RDKit::common_properties::_rgroupBonds
const std::string | RDKit::common_properties::_AtomID
const std::string | RDKit::common_properties::_starred
const std::string | RDKit::common_properties::_SLN_s
const std::string | RDKit::common_properties::_Unfinished_SLN_
const std::string | RDKit::common_properties::_brokenChirality
const std::string | RDKit::common_properties::isImplicit
const std::string | RDKit::common_properties::smilesSymbol
const std::string | RDKit::common_properties::_TriposAtomType
const std::string | RDKit::common_properties::TWOD
const std::string | RDKit::common_properties::BalabanJ
const std::string | RDKit::common_properties::BalanbanJ
const std::string | RDKit::common_properties::Discrims
const std::string | RDKit::common_properties::DistanceMatrix_Paths
const std::string | RDKit::common_properties::internalRgroupSmiles
const double | RDKit::MAX_DOUBLE
const double | RDKit::EPS_DOUBLE
const double | RDKit::SMALL_DOUBLE
const double | RDKit::MAX_INT
const double | RDKit::MAX_LONGINT