Loading...
Searching...
No Matches
types.h
Go to the documentation of this file.
//
// Copyright 2001-2021 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_TYPES_H
#define RD_TYPES_H
#ifdef WIN32
#ifndef _USE_MATH_DEFINES
#define _USE_MATH_DEFINES
#define _DEFINED_USE_MATH_DEFINES
#endif
#endif
#include <cmath>
#ifdef _DEFINED_USE_MATH_DEFINES
#undef _DEFINED_USE_MATH_DEFINES
#undef _USE_MATH_DEFINES
#endif
#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>
namespace RDKit {
namespace detail {
// used in various places for computed properties
inline constexpr std::string_view computedPropName = "__computedProps";
} // namespace detail
namespace common_properties {
///////////////////////////////////////////////////////////////
// Molecule Props
inline constexpr std::string_view TWOD = "2D";
inline constexpr std::string_view BalabanJ = "BalabanJ";
inline constexpr std::string_view BalanbanJ = "BalanbanJ";
inline constexpr std::string_view Discrims = "Discrims";
inline constexpr std::string_view DistanceMatrix_Paths = "DistanceMatrix_Paths";
inline constexpr std::string_view MolFileComments = "MolFileComments";
inline constexpr std::string_view MolFileInfo = "MolFileInfo";
inline constexpr std::string_view NullBond = "NullBond";
inline constexpr std::string_view _2DConf = "_2DConf";
inline constexpr std::string_view _3DConf = "_3DConf";
inline constexpr std::string_view _AtomID = "_AtomID";
inline constexpr std::string_view _BondsPotentialStereo =
"_BondsPotentialStereo";
inline constexpr std::string_view _ChiralAtomRank = "_chiralAtomRank";
inline constexpr std::string_view _CIPCode = "_CIPCode";
inline constexpr std::string_view _CIPRank = "_CIPRank";
inline constexpr std::string_view _CIPComputed = "_CIPComputed";
inline constexpr std::string_view _CIPNeighborOrder = "_CIPNeighborOrder";
inline constexpr std::string_view _CanonicalRankingNumber =
"_CanonicalRankingNumber";
inline constexpr std::string_view _ChiralityPossible = "_ChiralityPossible";
inline constexpr std::string_view _CrippenLogP = "_CrippenLogP";
inline constexpr std::string_view _CrippenMR = "_CrippenMR";
inline constexpr std::string_view _MMFFSanitized = "_MMFFSanitized";
inline constexpr std::string_view _MolFileChiralFlag = "_MolFileChiralFlag";
inline constexpr std::string_view MRV_SMA = "MRV SMA";
inline constexpr std::string_view _MolFileRLabel = "_MolFileRLabel";
inline constexpr std::string_view _MolFileAtomQuery = "_MolFileAtomQuery";
inline constexpr std::string_view _MolFileBondQuery = "_MolFileBondQuery";
inline constexpr std::string_view _MolFileBondEndPts = "_MolFileBondEndPts";
inline constexpr std::string_view _MolFileBondAttach = "_MolFileBondAttach";
inline constexpr std::string_view _MolFileBondType = "_MolFileBondType";
inline constexpr std::string_view _MolFileBondStereo = "_MolFileBondStereo";
inline constexpr std::string_view _MolFileBondCfg = "_MolFileBondCfg";
inline constexpr std::string_view _Name = "_Name";
inline constexpr std::string_view _NeedsQueryScan = "_NeedsQueryScan";
inline constexpr std::string_view _NonExplicit3DChirality =
"_NonExplicit3DChirality";
inline constexpr std::string_view _QueryFormalCharge = "_QueryFormalCharge";
inline constexpr std::string_view _QueryHCount = "_QueryHCount";
inline constexpr std::string_view _QueryIsotope = "_QueryIsotope";
inline constexpr std::string_view _QueryMass = "_QueryMass";
inline constexpr std::string_view _ReactionDegreeChanged =
"_ReactionDegreeChanged";
inline constexpr std::string_view reactantAtomIdx = "react_atom_idx";
inline constexpr std::string_view reactionMapNum = "old_mapno";
inline constexpr std::string_view reactantIdx = "react_idx";
inline constexpr std::string_view _RingClosures = "_RingClosures";
inline constexpr std::string_view _SLN_s = "_SLN_s";
inline constexpr std::string_view _SmilesStart = "_SmilesStart";
inline constexpr std::string_view _StereochemDone = "_StereochemDone";
inline constexpr std::string_view _TraversalBondIndexOrder =
"_TraversalBondIndexOrder";
inline constexpr std::string_view _TraversalRingClosureBond =
"_TraversalRingClosureBond";
inline constexpr std::string_view _TraversalStartPoint = "_TraversalStartPoint";
inline constexpr std::string_view _TriposAtomType = "_TriposAtomType";
inline constexpr std::string_view _Unfinished_SLN_ = "_Unfinished_SLN_";
inline constexpr std::string_view _UnknownStereo = "_UnknownStereo";
inline constexpr std::string_view _connectivityHKDeltas =
"_connectivityHKDeltas";
inline constexpr std::string_view _connectivityNVals = "_connectivityNVals";
inline constexpr std::string_view _crippenLogP = "_crippenLogP";
inline constexpr std::string_view _crippenLogPContribs = "_crippenLogPContribs";
inline constexpr std::string_view _crippenMR = "_crippenMR";
inline constexpr std::string_view _crippenMRContribs = "_crippenMRContribs";
inline constexpr std::string_view _GasteigerCharge = "_GasteigerCharge";
inline constexpr std::string_view _GasteigerHCharge = "_GasteigerHCharge";
inline constexpr std::string_view _doIsoSmiles = "_doIsoSmiles";
inline constexpr std::string_view _fragSMARTS = "_fragSMARTS";
inline constexpr std::string_view _hasMassQuery = "_hasMassQuery";
inline constexpr std::string_view _labuteASA = "_labuteASA";
inline constexpr std::string_view _labuteAtomContribs = "_labuteAtomContribs";
inline constexpr std::string_view _labuteAtomHContrib = "_labuteAtomHContrib";
inline constexpr std::string_view _protected = "_protected";
inline constexpr std::string_view _queryRootAtom = "_queryRootAtom";
inline constexpr std::string_view _ringStereoAtoms = "_ringStereoAtoms";
inline constexpr std::string_view _ringStereoWarning = "_ringStereoWarning";
inline constexpr std::string_view _ringStereochemCand = "_ringStereochemCand";
inline constexpr std::string_view _ringStereoOtherAtom = "_ringStereoOtherAtom";
inline constexpr std::string_view _mesoOtherAtom = "_mesoOtherAtom";
inline constexpr std::string_view _chiralPermutation = "_chiralPermutation";
inline constexpr std::string_view _smilesAtomOutputOrder =
"_smilesAtomOutputOrder";
inline constexpr std::string_view _smilesBondOutputOrder =
"_smilesBondOutputOrder";
inline constexpr std::string_view _starred = "_starred";
inline constexpr std::string_view _supplementalSmilesLabel =
"_supplementalSmilesLabel";
inline constexpr std::string_view _tpsa = "_tpsa";
inline constexpr std::string_view _tpsaAtomContribs = "_tpsaAtomContribs";
inline constexpr std::string_view _unspecifiedOrder = "_unspecifiedOrder";
inline constexpr std::string_view _brokenChirality = "_brokenChirality";
inline constexpr std::string_view _rgroupAtomMaps = "_rgroupAtomMaps";
inline constexpr std::string_view _rgroupBonds = "_rgroupBonds";
inline constexpr std::string_view _rgroupTargetAtoms = "_rgroupTargetAtoms";
inline constexpr std::string_view _rgroupTargetBonds = "_rgroupTargetBonds";
inline constexpr std::string_view dummyLabel = "dummyLabel";
inline constexpr std::string_view extraRings = "extraRings";
inline constexpr std::string_view isImplicit = "isImplicit";
inline constexpr std::string_view maxAttachIdx = "maxAttachIdx";
inline constexpr std::string_view molAtomMapNumber = "molAtomMapNumber";
inline constexpr std::string_view molFileAlias = "molFileAlias";
inline constexpr std::string_view molFileValue = "molFileValue";
inline constexpr std::string_view molInversionFlag = "molInversionFlag";
inline constexpr std::string_view molParity = "molParity";
inline constexpr std::string_view molStereoCare = "molStereoCare";
inline constexpr std::string_view molRxnComponent = "molRxnComponent";
inline constexpr std::string_view molRxnRole = "molRxnRole";
inline constexpr std::string_view molTotValence = "molTotValence";
inline constexpr std::string_view molFileLinkNodes = "_molLinkNodes";
inline constexpr std::string_view numArom = "numArom";
inline constexpr std::string_view ringMembership = "ringMembership";
inline constexpr std::string_view smilesSymbol = "smilesSymbol";
inline constexpr std::string_view atomLabel = "atomLabel";
inline constexpr std::string_view OxidationNumber = "OxidationNumber";
inline constexpr std::string_view internalRgroupSmiles = "internalRgroupSmiles";
inline constexpr std::string_view molRingBondCount = "molRingBondCount";
inline constexpr std::string_view molSubstCount = "molSubstCount";
inline constexpr std::string_view molAttachPoint = "molAttchpt";
inline constexpr std::string_view molAttachOrder = "molAttchord";
inline constexpr std::string_view molAttachOrderTemplate =
"molAttachOrderTemplate";
inline constexpr std::string_view molAtomClass = "molClass";
inline constexpr std::string_view molAtomSeqId = "molSeqid";
inline constexpr std::string_view molAtomSeqName = "molSeqName";
inline constexpr std::string_view molRxnExactChange = "molRxnExachg";
inline constexpr std::string_view molReactStatus = "molReactStatus";
inline constexpr std::string_view _fromAttachPoint = "_fromAttchpt";
inline constexpr std::string_view natReplace = "natReplace";
inline constexpr std::string_view templateNames = "templateNames";
inline constexpr std::string_view molNote = "molNote";
inline constexpr std::string_view atomNote = "atomNote";
inline constexpr std::string_view bondNote = "bondNote";
inline constexpr std::string_view _isotopicHs = "_isotopicHs";
inline constexpr std::string_view _QueryAtomGenericLabel =
"_QueryAtomGenericLabel";
// molecule drawing
inline constexpr std::string_view _displayLabel = "_displayLabel";
inline constexpr std::string_view _displayLabelW = "_displayLabelW";
} // namespace common_properties
#ifndef WIN32
typedef long long int LONGINT;
#else
typedef __int64 LONGINT;
#endif
#ifdef max
#undef max // FUCK I hate this nonsense
#endif
#ifdef min
#undef min // FUCK I hate this nonsense
#endif
RDKIT_RDGENERAL_EXPORT extern const double MAX_DOUBLE;
RDKIT_RDGENERAL_EXPORT extern const double EPS_DOUBLE;
RDKIT_RDGENERAL_EXPORT extern const double SMALL_DOUBLE;
RDKIT_RDGENERAL_EXPORT extern const double MAX_INT;
RDKIT_RDGENERAL_EXPORT extern const double MAX_LONGINT;
typedef unsigned int UINT;
typedef unsigned short USHORT;
typedef unsigned char UCHAR;
typedef std::vector<int> INT_VECT;
typedef INT_VECT::iterator INT_VECT_I;
typedef INT_VECT::const_iterator INT_VECT_CI;
typedef INT_VECT::reverse_iterator INT_VECT_RI;
typedef INT_VECT::const_reverse_iterator INT_VECT_CRI;
typedef std::list<int> INT_LIST;
typedef INT_LIST::iterator INT_LIST_I;
typedef INT_LIST::const_iterator INT_LIST_CI;
typedef std::list<INT_VECT> LIST_INT_VECT;
typedef LIST_INT_VECT::iterator LIST_INT_VECT_I;
typedef LIST_INT_VECT::const_iterator LIST_INT_VECT_CI;
typedef std::vector<INT_VECT> VECT_INT_VECT;
typedef VECT_INT_VECT::iterator VECT_INT_VECT_I;
typedef VECT_INT_VECT::const_iterator VECT_INT_VECT_CI;
typedef std::vector<UINT>::const_iterator UINT_VECT_CI;
typedef std::vector<UINT> UINT_VECT;
typedef std::vector<std::string>::const_iterator STR_VECT_CI;
typedef std::vector<std::string>::iterator STR_VECT_I;
typedef std::vector<std::string> STR_VECT;
typedef std::vector<double> DOUBLE_VECT;
typedef DOUBLE_VECT::iterator DOUBLE_VECT_I;
typedef DOUBLE_VECT::const_iterator DOUBLE_VECT_CI;
typedef std::vector<DOUBLE_VECT> VECT_DOUBLE_VECT;
typedef VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I;
typedef VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI;
typedef std::map<std::string, UINT> STR_UINT_MAP;
typedef std::map<std::string, UINT>::const_iterator STR_UINT_MAP_CI;
typedef std::map<int, INT_VECT> INT_INT_VECT_MAP;
typedef INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI;
typedef std::map<int, int> INT_MAP_INT;
typedef INT_MAP_INT::iterator INT_MAP_INT_I;
typedef INT_MAP_INT::const_iterator INT_MAP_INT_CI;
typedef std::deque<int> INT_DEQUE;
typedef INT_DEQUE::iterator INT_DEQUE_I;
typedef INT_DEQUE::const_iterator INT_DEQUE_CI;
typedef std::map<int, INT_DEQUE> INT_INT_DEQ_MAP;
typedef INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI;
typedef std::set<int> INT_SET;
typedef INT_SET::iterator INT_SET_I;
typedef INT_SET::const_iterator INT_SET_CI;
//! functor to compare two doubles with a tolerance
struct RDKIT_RDGENERAL_EXPORT ltDouble {
public:
ltDouble() {}
bool operator()(double d1, double d2) const {
if (fabs(d1 - d2) < _tol) {
return false;
} else {
return (d1 < d2);
}
}
private:
double _tol{1.0e-8};
};
//! std::map from double to integer.
typedef std::map<double, int, ltDouble> DOUBLE_INT_MAP;
//! functor for returning the larger of two values
template <typename T>
struct RDKIT_RDGENERAL_EXPORT larger_of {
T operator()(T arg1, T arg2) { return arg1 > arg2 ? arg1 : arg2; }
};
//! functor for comparing two strings
struct RDKIT_RDGENERAL_EXPORT charptr_functor {
bool operator()(const char *s1, const char *s2) const {
return strcmp(s1, s2) < 0;
}
};
//! \brief calculate the union of two INT_VECTs and put the results in a
//! third vector
RDKIT_RDGENERAL_EXPORT void Union(const INT_VECT &r1, const INT_VECT &r2,
INT_VECT &res);
//! \brief calculate the intersection of two INT_VECTs and put the results in a
//! third vector
RDKIT_RDGENERAL_EXPORT void Intersect(const INT_VECT &r1, const INT_VECT &r2,
INT_VECT &res);
//! calculating the union of the INT_VECT's in a VECT_INT_VECT
/*!
\param rings the INT_VECT's to consider
\param res used to return results
\param exclude any values in this optional INT_VECT will be excluded
from the union.
*/
RDKIT_RDGENERAL_EXPORT void Union(const VECT_INT_VECT &rings, INT_VECT &res,
const INT_VECT *exclude = nullptr);
//! given a current combination of numbers change it to the next possible
// combination
/*!
\param comb the <b>sorted</b> vector to consider
\param tot the maximum number possible in the vector
\return -1 on failure, the index of the last number changed on success.
Example:
for all combinations 3 of numbers between 0 and tot=5
given (0,1,2) the function wil return (0,1,3) etc.
*/
RDKIT_RDGENERAL_EXPORT int nextCombination(INT_VECT &comb, int tot);
}; // namespace RDKit
#endif
BoostEndInclude.h
BoostStartInclude.h
Dict.h
Defines the Dict class.
Invariant.h
export.h
RDKIT_RDGENERAL_EXPORT
#define RDKIT_RDGENERAL_EXPORT
Definition export.h:449
RDKit::common_properties
Definition types.h:54
RDKit::common_properties::molNote
constexpr std::string_view molNote
Definition types.h:191
RDKit::common_properties::_ringStereoOtherAtom
constexpr std::string_view _ringStereoOtherAtom
Definition types.h:138
RDKit::common_properties::molRxnRole
constexpr std::string_view molRxnRole
Definition types.h:167
RDKit::common_properties::_labuteASA
constexpr std::string_view _labuteASA
Definition types.h:130
RDKit::common_properties::_3DConf
constexpr std::string_view _3DConf
Definition types.h:66
RDKit::common_properties::_fragSMARTS
constexpr std::string_view _fragSMARTS
Definition types.h:128
RDKit::common_properties::_mesoOtherAtom
constexpr std::string_view _mesoOtherAtom
Definition types.h:139
RDKit::common_properties::OxidationNumber
constexpr std::string_view OxidationNumber
Definition types.h:174
RDKit::common_properties::_labuteAtomContribs
constexpr std::string_view _labuteAtomContribs
Definition types.h:131
RDKit::common_properties::_CrippenMR
constexpr std::string_view _CrippenMR
Definition types.h:79
RDKit::common_properties::_queryRootAtom
constexpr std::string_view _queryRootAtom
Definition types.h:134
RDKit::common_properties::_MolFileBondType
constexpr std::string_view _MolFileBondType
Definition types.h:88
RDKit::common_properties::_smilesBondOutputOrder
constexpr std::string_view _smilesBondOutputOrder
Definition types.h:143
RDKit::common_properties::_AtomID
constexpr std::string_view _AtomID
Definition types.h:67
RDKit::common_properties::_brokenChirality
constexpr std::string_view _brokenChirality
Definition types.h:151
RDKit::common_properties::_rgroupAtomMaps
constexpr std::string_view _rgroupAtomMaps
Definition types.h:152
RDKit::common_properties::atomNote
constexpr std::string_view atomNote
Definition types.h:192
RDKit::common_properties::_QueryHCount
constexpr std::string_view _QueryHCount
Definition types.h:97
RDKit::common_properties::_crippenLogPContribs
constexpr std::string_view _crippenLogPContribs
Definition types.h:122
RDKit::common_properties::_ringStereoWarning
constexpr std::string_view _ringStereoWarning
Definition types.h:136
RDKit::common_properties::numArom
constexpr std::string_view numArom
Definition types.h:170
RDKit::common_properties::internalRgroupSmiles
constexpr std::string_view internalRgroupSmiles
Definition types.h:175
RDKit::common_properties::_CIPNeighborOrder
constexpr std::string_view _CIPNeighborOrder
Definition types.h:74
RDKit::common_properties::_SLN_s
constexpr std::string_view _SLN_s
Definition types.h:107
RDKit::common_properties::DistanceMatrix_Paths
constexpr std::string_view DistanceMatrix_Paths
Definition types.h:61
RDKit::common_properties::_CanonicalRankingNumber
constexpr std::string_view _CanonicalRankingNumber
Definition types.h:75
RDKit::common_properties::_rgroupBonds
constexpr std::string_view _rgroupBonds
Definition types.h:153
RDKit::common_properties::_TraversalBondIndexOrder
constexpr std::string_view _TraversalBondIndexOrder
Definition types.h:110
RDKit::common_properties::_supplementalSmilesLabel
constexpr std::string_view _supplementalSmilesLabel
Definition types.h:146
RDKit::common_properties::BalanbanJ
constexpr std::string_view BalanbanJ
Definition types.h:59
RDKit::common_properties::_ChiralAtomRank
constexpr std::string_view _ChiralAtomRank
Definition types.h:70
RDKit::common_properties::_unspecifiedOrder
constexpr std::string_view _unspecifiedOrder
Definition types.h:150
RDKit::common_properties::_MolFileAtomQuery
constexpr std::string_view _MolFileAtomQuery
Definition types.h:84
RDKit::common_properties::_2DConf
constexpr std::string_view _2DConf
Definition types.h:65
RDKit::common_properties::atomLabel
constexpr std::string_view atomLabel
Definition types.h:173
RDKit::common_properties::_GasteigerHCharge
constexpr std::string_view _GasteigerHCharge
Definition types.h:126
RDKit::common_properties::reactionMapNum
constexpr std::string_view reactionMapNum
Definition types.h:103
RDKit::common_properties::_displayLabel
constexpr std::string_view _displayLabel
Definition types.h:200
RDKit::common_properties::molRxnExactChange
constexpr std::string_view molRxnExactChange
Definition types.h:185
RDKit::common_properties::_fromAttachPoint
constexpr std::string_view _fromAttachPoint
Definition types.h:187
RDKit::common_properties::_crippenLogP
constexpr std::string_view _crippenLogP
Definition types.h:121
RDKit::common_properties::_rgroupTargetBonds
constexpr std::string_view _rgroupTargetBonds
Definition types.h:155
RDKit::common_properties::reactantIdx
constexpr std::string_view reactantIdx
Definition types.h:104
RDKit::common_properties::_CIPComputed
constexpr std::string_view _CIPComputed
Definition types.h:73
RDKit::common_properties::_CIPCode
constexpr std::string_view _CIPCode
Definition types.h:71
RDKit::common_properties::molParity
constexpr std::string_view molParity
Definition types.h:164
RDKit::common_properties::molFileValue
constexpr std::string_view molFileValue
Definition types.h:162
RDKit::common_properties::isImplicit
constexpr std::string_view isImplicit
Definition types.h:158
RDKit::common_properties::_starred
constexpr std::string_view _starred
Definition types.h:145
RDKit::common_properties::molAtomSeqName
constexpr std::string_view molAtomSeqName
Definition types.h:184
RDKit::common_properties::_BondsPotentialStereo
constexpr std::string_view _BondsPotentialStereo
Definition types.h:68
RDKit::common_properties::_ReactionDegreeChanged
constexpr std::string_view _ReactionDegreeChanged
Definition types.h:100
RDKit::common_properties::MRV_SMA
constexpr std::string_view MRV_SMA
Definition types.h:82
RDKit::common_properties::_SmilesStart
constexpr std::string_view _SmilesStart
Definition types.h:108
RDKit::common_properties::templateNames
constexpr std::string_view templateNames
Definition types.h:189
RDKit::common_properties::_MolFileBondStereo
constexpr std::string_view _MolFileBondStereo
Definition types.h:89
RDKit::common_properties::molAttachOrder
constexpr std::string_view molAttachOrder
Definition types.h:179
RDKit::common_properties::_protected
constexpr std::string_view _protected
Definition types.h:133
RDKit::common_properties::_tpsa
constexpr std::string_view _tpsa
Definition types.h:148
RDKit::common_properties::bondNote
constexpr std::string_view bondNote
Definition types.h:193
RDKit::common_properties::_hasMassQuery
constexpr std::string_view _hasMassQuery
Definition types.h:129
RDKit::common_properties::_TraversalRingClosureBond
constexpr std::string_view _TraversalRingClosureBond
Definition types.h:112
RDKit::common_properties::_tpsaAtomContribs
constexpr std::string_view _tpsaAtomContribs
Definition types.h:149
RDKit::common_properties::_TriposAtomType
constexpr std::string_view _TriposAtomType
Definition types.h:115
RDKit::common_properties::BalabanJ
constexpr std::string_view BalabanJ
Definition types.h:58
RDKit::common_properties::_ringStereoAtoms
constexpr std::string_view _ringStereoAtoms
Definition types.h:135
RDKit::common_properties::_displayLabelW
constexpr std::string_view _displayLabelW
Definition types.h:201
RDKit::common_properties::_rgroupTargetAtoms
constexpr std::string_view _rgroupTargetAtoms
Definition types.h:154
RDKit::common_properties::_ringStereochemCand
constexpr std::string_view _ringStereochemCand
Definition types.h:137
RDKit::common_properties::_RingClosures
constexpr std::string_view _RingClosures
Definition types.h:106
RDKit::common_properties::_GasteigerCharge
constexpr std::string_view _GasteigerCharge
Definition types.h:125
RDKit::common_properties::dummyLabel
constexpr std::string_view dummyLabel
Definition types.h:156
RDKit::common_properties::_NeedsQueryScan
constexpr std::string_view _NeedsQueryScan
Definition types.h:93
RDKit::common_properties::TWOD
constexpr std::string_view TWOD
Definition types.h:57
RDKit::common_properties::extraRings
constexpr std::string_view extraRings
Definition types.h:157
RDKit::common_properties::_CIPRank
constexpr std::string_view _CIPRank
Definition types.h:72
RDKit::common_properties::natReplace
constexpr std::string_view natReplace
Definition types.h:188
RDKit::common_properties::molReactStatus
constexpr std::string_view molReactStatus
Definition types.h:186
RDKit::common_properties::MolFileInfo
constexpr std::string_view MolFileInfo
Definition types.h:63
RDKit::common_properties::MolFileComments
constexpr std::string_view MolFileComments
Definition types.h:62
RDKit::common_properties::molAttachPoint
constexpr std::string_view molAttachPoint
Definition types.h:178
RDKit::common_properties::molFileLinkNodes
constexpr std::string_view molFileLinkNodes
Definition types.h:169
RDKit::common_properties::_ChiralityPossible
constexpr std::string_view _ChiralityPossible
Definition types.h:77
RDKit::common_properties::_CrippenLogP
constexpr std::string_view _CrippenLogP
Definition types.h:78
RDKit::common_properties::_QueryAtomGenericLabel
constexpr std::string_view _QueryAtomGenericLabel
Definition types.h:196
RDKit::common_properties::molAtomClass
constexpr std::string_view molAtomClass
Definition types.h:182
RDKit::common_properties::molInversionFlag
constexpr std::string_view molInversionFlag
Definition types.h:163
RDKit::common_properties::_StereochemDone
constexpr std::string_view _StereochemDone
Definition types.h:109
RDKit::common_properties::NullBond
constexpr std::string_view NullBond
Definition types.h:64
RDKit::common_properties::_UnknownStereo
constexpr std::string_view _UnknownStereo
Definition types.h:117
RDKit::common_properties::_chiralPermutation
constexpr std::string_view _chiralPermutation
Definition types.h:140
RDKit::common_properties::_MolFileBondAttach
constexpr std::string_view _MolFileBondAttach
Definition types.h:87
RDKit::common_properties::_MolFileBondEndPts
constexpr std::string_view _MolFileBondEndPts
Definition types.h:86
RDKit::common_properties::_isotopicHs
constexpr std::string_view _isotopicHs
Definition types.h:194
RDKit::common_properties::_crippenMRContribs
constexpr std::string_view _crippenMRContribs
Definition types.h:124
RDKit::common_properties::_NonExplicit3DChirality
constexpr std::string_view _NonExplicit3DChirality
Definition types.h:94
RDKit::common_properties::_connectivityHKDeltas
constexpr std::string_view _connectivityHKDeltas
Definition types.h:118
RDKit::common_properties::molFileAlias
constexpr std::string_view molFileAlias
Definition types.h:161
RDKit::common_properties::molRingBondCount
constexpr std::string_view molRingBondCount
Definition types.h:176
RDKit::common_properties::_doIsoSmiles
constexpr std::string_view _doIsoSmiles
Definition types.h:127
RDKit::common_properties::ringMembership
constexpr std::string_view ringMembership
Definition types.h:171
RDKit::common_properties::_QueryIsotope
constexpr std::string_view _QueryIsotope
Definition types.h:98
RDKit::common_properties::molAttachOrderTemplate
constexpr std::string_view molAttachOrderTemplate
Definition types.h:180
RDKit::common_properties::Discrims
constexpr std::string_view Discrims
Definition types.h:60
RDKit::common_properties::_crippenMR
constexpr std::string_view _crippenMR
Definition types.h:123
RDKit::common_properties::_QueryFormalCharge
constexpr std::string_view _QueryFormalCharge
Definition types.h:96
RDKit::common_properties::_Name
constexpr std::string_view _Name
Definition types.h:92
RDKit::common_properties::maxAttachIdx
constexpr std::string_view maxAttachIdx
Definition types.h:159
RDKit::common_properties::reactantAtomIdx
constexpr std::string_view reactantAtomIdx
Definition types.h:102
RDKit::common_properties::_MolFileBondCfg
constexpr std::string_view _MolFileBondCfg
Definition types.h:90
RDKit::common_properties::_MolFileChiralFlag
constexpr std::string_view _MolFileChiralFlag
Definition types.h:81
RDKit::common_properties::_smilesAtomOutputOrder
constexpr std::string_view _smilesAtomOutputOrder
Definition types.h:141
RDKit::common_properties::_Unfinished_SLN_
constexpr std::string_view _Unfinished_SLN_
Definition types.h:116
RDKit::common_properties::molAtomSeqId
constexpr std::string_view molAtomSeqId
Definition types.h:183
RDKit::common_properties::molAtomMapNumber
constexpr std::string_view molAtomMapNumber
Definition types.h:160
RDKit::common_properties::molTotValence
constexpr std::string_view molTotValence
Definition types.h:168
RDKit::common_properties::_TraversalStartPoint
constexpr std::string_view _TraversalStartPoint
Definition types.h:114
RDKit::common_properties::_labuteAtomHContrib
constexpr std::string_view _labuteAtomHContrib
Definition types.h:132
RDKit::common_properties::smilesSymbol
constexpr std::string_view smilesSymbol
Definition types.h:172
RDKit::common_properties::_MolFileRLabel
constexpr std::string_view _MolFileRLabel
Definition types.h:83
RDKit::common_properties::_MMFFSanitized
constexpr std::string_view _MMFFSanitized
Definition types.h:80
RDKit::common_properties::_MolFileBondQuery
constexpr std::string_view _MolFileBondQuery
Definition types.h:85
RDKit::common_properties::molSubstCount
constexpr std::string_view molSubstCount
Definition types.h:177
RDKit::common_properties::_QueryMass
constexpr std::string_view _QueryMass
Definition types.h:99
RDKit::common_properties::_connectivityNVals
constexpr std::string_view _connectivityNVals
Definition types.h:120
RDKit::common_properties::molStereoCare
constexpr std::string_view molStereoCare
Definition types.h:165
RDKit::common_properties::molRxnComponent
constexpr std::string_view molRxnComponent
Definition types.h:166
RDKit::detail
Definition FMCS.h:185
RDKit::detail::computedPropName
constexpr std::string_view computedPropName
Definition types.h:51
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::INT_MAP_INT_I
INT_MAP_INT::iterator INT_MAP_INT_I
Definition types.h:265
RDKit::VECT_DOUBLE_VECT_CI
VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI
Definition types.h:256
RDKit::INT_LIST
std::list< int > INT_LIST
Definition types.h:232
RDKit::LIST_INT_VECT
std::list< INT_VECT > LIST_INT_VECT
Definition types.h:236
RDKit::STR_VECT
std::vector< std::string > STR_VECT
Definition Dict.h:29
RDKit::INT_SET
std::set< int > INT_SET
Definition types.h:275
RDKit::INT_VECT_CI
INT_VECT::const_iterator INT_VECT_CI
Definition types.h:228
RDKit::Intersect
RDKIT_RDGENERAL_EXPORT void 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::INT_INT_DEQ_MAP_CI
INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI
Definition types.h:273
RDKit::INT_VECT
std::vector< int > INT_VECT
Definition types.h:226
RDKit::UCHAR
unsigned char UCHAR
Definition types.h:224
RDKit::LONGINT
long long int LONGINT
Definition types.h:205
RDKit::INT_SET_CI
INT_SET::const_iterator INT_SET_CI
Definition types.h:277
RDKit::nextCombination
RDKIT_RDGENERAL_EXPORT int nextCombination(INT_VECT &comb, int tot)
given a current combination of numbers change it to the next possible
RDKit::STR_VECT_I
std::vector< std::string >::iterator STR_VECT_I
Definition types.h:248
RDKit::INT_VECT_CRI
INT_VECT::const_reverse_iterator INT_VECT_CRI
Definition types.h:230
RDKit::INT_MAP_INT
std::map< int, int > INT_MAP_INT
Definition types.h:264
RDKit::VECT_INT_VECT
std::vector< INT_VECT > VECT_INT_VECT
Definition types.h:240
RDKit::INT_DEQUE
std::deque< int > INT_DEQUE
Definition types.h:268
RDKit::STR_UINT_MAP
std::map< std::string, UINT > STR_UINT_MAP
Definition types.h:258
RDKit::EPS_DOUBLE
RDKIT_RDGENERAL_EXPORT const double EPS_DOUBLE
RDKit::INT_INT_VECT_MAP
std::map< int, INT_VECT > INT_INT_VECT_MAP
Definition types.h:261
RDKit::INT_INT_DEQ_MAP
std::map< int, INT_DEQUE > INT_INT_DEQ_MAP
Definition types.h:272
RDKit::VECT_DOUBLE_VECT
std::vector< DOUBLE_VECT > VECT_DOUBLE_VECT
Definition types.h:254
RDKit::MAX_LONGINT
RDKIT_RDGENERAL_EXPORT const double MAX_LONGINT
RDKit::INT_DEQUE_I
INT_DEQUE::iterator INT_DEQUE_I
Definition types.h:269
RDKit::INT_LIST_CI
INT_LIST::const_iterator INT_LIST_CI
Definition types.h:234
RDKit::INT_DEQUE_CI
INT_DEQUE::const_iterator INT_DEQUE_CI
Definition types.h:270
RDKit::USHORT
unsigned short USHORT
Definition types.h:223
RDKit::INT_INT_VECT_MAP_CI
INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI
Definition types.h:262
RDKit::MAX_INT
RDKIT_RDGENERAL_EXPORT const double MAX_INT
RDKit::DOUBLE_INT_MAP
std::map< double, int, ltDouble > DOUBLE_INT_MAP
std::map from double to integer.
Definition types.h:296
RDKit::INT_VECT_RI
INT_VECT::reverse_iterator INT_VECT_RI
Definition types.h:229
RDKit::INT_SET_I
INT_SET::iterator INT_SET_I
Definition types.h:276
RDKit::UINT_VECT_CI
std::vector< UINT >::const_iterator UINT_VECT_CI
Definition types.h:244
RDKit::INT_MAP_INT_CI
INT_MAP_INT::const_iterator INT_MAP_INT_CI
Definition types.h:266
RDKit::VECT_DOUBLE_VECT_I
VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I
Definition types.h:255
RDKit::STR_UINT_MAP_CI
std::map< std::string, UINT >::const_iterator STR_UINT_MAP_CI
Definition types.h:259
RDKit::DOUBLE_VECT_CI
DOUBLE_VECT::const_iterator DOUBLE_VECT_CI
Definition types.h:253
RDKit::UINT
unsigned int UINT
Definition types.h:222
RDKit::Union
RDKIT_RDGENERAL_EXPORT void 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::INT_LIST_I
INT_LIST::iterator INT_LIST_I
Definition types.h:233
RDKit::STR_VECT_CI
std::vector< std::string >::const_iterator STR_VECT_CI
Definition types.h:247
RDKit::LIST_INT_VECT_CI
LIST_INT_VECT::const_iterator LIST_INT_VECT_CI
Definition types.h:238
RDKit::DOUBLE_VECT
std::vector< double > DOUBLE_VECT
Definition types.h:251
RDKit::VECT_INT_VECT_I
VECT_INT_VECT::iterator VECT_INT_VECT_I
Definition types.h:241
RDKit::DOUBLE_VECT_I
DOUBLE_VECT::iterator DOUBLE_VECT_I
Definition types.h:252
RDKit::SMALL_DOUBLE
RDKIT_RDGENERAL_EXPORT const double SMALL_DOUBLE
RDKit::MAX_DOUBLE
RDKIT_RDGENERAL_EXPORT const double MAX_DOUBLE
RDKit::VECT_INT_VECT_CI
VECT_INT_VECT::const_iterator VECT_INT_VECT_CI
Definition types.h:242
RDKit::LIST_INT_VECT_I
LIST_INT_VECT::iterator LIST_INT_VECT_I
Definition types.h:237
RDKit::INT_VECT_I
INT_VECT::iterator INT_VECT_I
Definition types.h:227
RDKit::UINT_VECT
std::vector< UINT > UINT_VECT
Definition types.h:245
RDKit::charptr_functor
functor for comparing two strings
Definition types.h:305
RDKit::charptr_functor::operator()
bool operator()(const char *s1, const char *s2) const
Definition types.h:306
RDKit::larger_of
functor for returning the larger of two values
Definition types.h:300
RDKit::larger_of::operator()
T operator()(T arg1, T arg2)
Definition types.h:301
RDKit::ltDouble::ltDouble
ltDouble()
Definition types.h:282
RDKit::ltDouble::operator()
bool operator()(double d1, double d2) const
Definition types.h:283