RDKit
Open-source cheminformatics and machine learning.
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
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 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 double RDKit::MAX_DOUBLE
 
const double RDKit::EPS_DOUBLE
 
const double RDKit::SMALL_DOUBLE
 
const double RDKit::MAX_INT
 
const double RDKit::MAX_LONGINT