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RDKit
Open-source cheminformatics and machine learning.
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16 #ifndef _USE_MATH_DEFINES
17 #define _USE_MATH_DEFINES
18 #define _DEFINED_USE_MATH_DEFINES
22 #ifdef _DEFINED_USE_MATH_DEFINES
23 #undef _DEFINED_USE_MATH_DEFINES
24 #undef _USE_MATH_DEFINES
42 #include <boost/any.hpp>
43 #include <boost/lexical_cast.hpp>
53 namespace common_properties {
250 #undef max // FUCK I hate this nonsense
253 #undef min // FUCK I hate this nonsense
289 typedef std::vector<std::string>
STR_VECT;
324 if (fabs(d1 - d2) < _tol) {
339 template <
typename T>
341 T
operator()(T arg1, T arg2) {
return arg1 > arg2 ? arg1 : arg2; };
349 return strcmp(s1, s2) < 0;
RDKIT_RDGENERAL_EXPORT const std::string _labuteASA
LIST_INT_VECT::const_iterator LIST_INT_VECT_CI
RDKIT_RDGENERAL_EXPORT const std::string _CIPRank
RDKIT_RDGENERAL_EXPORT const std::string reactionMapNum
RDKIT_RDGENERAL_EXPORT const std::string _labuteAtomContribs
RDKIT_RDGENERAL_EXPORT const std::string maxAttachIdx
std::vector< INT_VECT > VECT_INT_VECT
RDKIT_RDGENERAL_EXPORT const std::string BalanbanJ
functor for comparing two strings
RDKIT_RDGENERAL_EXPORT const std::string molTotValence
RDKIT_RDGENERAL_EXPORT const std::string _Name
std::map< int, INT_VECT > INT_INT_VECT_MAP
RDKIT_RDGENERAL_EXPORT const std::string _ringStereochemCand
std::vector< int > INT_VECT
std::map< std::string, UINT >::const_iterator STR_UINT_MAP_CI
std::vector< std::string >::const_iterator STR_VECT_CI
RDKIT_RDGENERAL_EXPORT const double EPS_DOUBLE
RDKIT_RDGENERAL_EXPORT const std::string _tpsa
RDKIT_RDGENERAL_EXPORT const std::string BalabanJ
RDKIT_RDGENERAL_EXPORT const std::string NullBond
RDKIT_RDGENERAL_EXPORT const std::string ringMembership
bool operator()(double d1, double d2) const
RDKIT_RDGENERAL_EXPORT const std::string atomNote
INT_LIST::const_iterator INT_LIST_CI
RDKIT_RDGENERAL_EXPORT const std::string molParity
RDKIT_RDGENERAL_EXPORT const std::string _connectivityNVals
RDKIT_RDGENERAL_EXPORT const std::string _CIPCode
std::vector< double > DOUBLE_VECT
bool operator()(const char *s1, const char *s2) const
INT_VECT::reverse_iterator INT_VECT_RI
RDKIT_RDGENERAL_EXPORT const std::string molReactStatus
RDKIT_RDGENERAL_EXPORT const std::string _MolFileAtomQuery
RDKIT_RDGENERAL_EXPORT const std::string molFileLinkNodes
RDKIT_RDGENERAL_EXPORT const std::string _Unfinished_SLN_
LIST_INT_VECT::iterator LIST_INT_VECT_I
RDKIT_RDGENERAL_EXPORT const double SMALL_DOUBLE
RDKIT_RDGENERAL_EXPORT const std::string _ringStereoAtoms
DOUBLE_VECT::const_iterator DOUBLE_VECT_CI
RDKIT_RDGENERAL_EXPORT const std::string _smilesAtomOutputOrder
std::vector< DOUBLE_VECT > VECT_DOUBLE_VECT
RDKIT_RDGENERAL_EXPORT const std::string _queryRootAtom
std::list< INT_VECT > LIST_INT_VECT
RDKIT_RDGENERAL_EXPORT const std::string _crippenLogP
INT_SET::iterator INT_SET_I
RDKIT_RDGENERAL_EXPORT const std::string MRV_SMA
RDKIT_RDGENERAL_EXPORT const std::string internalRgroupSmiles
RDKIT_RDGENERAL_EXPORT const std::string _SmilesStart
RDKIT_RDGENERAL_EXPORT const std::string _hasMassQuery
RDKIT_RDGENERAL_EXPORT const std::string _TriposAtomType
DOUBLE_VECT::iterator DOUBLE_VECT_I
std::vector< std::string > STR_VECT
RDKIT_RDGENERAL_EXPORT const std::string molFileValue
VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I
RDKIT_RDGENERAL_EXPORT const std::string _CrippenMR
RDKIT_RDGENERAL_EXPORT const std::string molInversionFlag
RDKIT_RDGENERAL_EXPORT const std::string _StereochemDone
RDKIT_RDGENERAL_EXPORT const std::string _MMFFSanitized
RDKIT_RDGENERAL_EXPORT const std::string MolFileInfo
RDKIT_RDGENERAL_EXPORT const std::string _CrippenLogP
RDKIT_RDGENERAL_EXPORT const double MAX_INT
std::map< std::string, UINT > STR_UINT_MAP
RDKIT_RDGENERAL_EXPORT const std::string _QueryIsotope
INT_MAP_INT::iterator INT_MAP_INT_I
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_RDGENERAL_EXPORT const std::string _MolFileBondCfg
RDKIT_RDGENERAL_EXPORT const std::string _MolFileBondAttach
RDKIT_RDGENERAL_EXPORT const std::string molFileAlias
RDKIT_RDGENERAL_EXPORT const std::string _NeedsQueryScan
std::deque< int > INT_DEQUE
RDKIT_RDGENERAL_EXPORT const std::string _MolFileBondType
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_RDGENERAL_EXPORT const std::string reactantAtomIdx
RDKIT_RDGENERAL_EXPORT const std::string _TraversalRingClosureBond
RDKIT_RDGENERAL_EXPORT const double MAX_LONGINT
RDKIT_RDGENERAL_EXPORT const std::string _AtomID
std::vector< UINT > UINT_VECT
INT_VECT::iterator INT_VECT_I
functor for returning the larger of two values
RDKIT_RDGENERAL_EXPORT const std::string _brokenChirality
RDKIT_RDGENERAL_EXPORT const std::string bondNote
RDKIT_RDGENERAL_EXPORT const std::string _starred
RDKIT_RDGENERAL_EXPORT const std::string _MolFileRLabel
INT_LIST::iterator INT_LIST_I
RDKIT_RDGENERAL_EXPORT const std::string atomLabel
RDKIT_RDGENERAL_EXPORT const std::string _fragSMARTS
std::vector< UINT >::const_iterator UINT_VECT_CI
RDKIT_RDGENERAL_EXPORT int nextCombination(INT_VECT &comb, int tot)
given a current combination of numbers change it to the next possible
INT_DEQUE::const_iterator INT_DEQUE_CI
RDKIT_RDGENERAL_EXPORT const std::string dummyLabel
RDKIT_RDGENERAL_EXPORT const std::string _supplementalSmilesLabel
RDKIT_RDGENERAL_EXPORT const std::string molRxnComponent
RDKIT_RDGENERAL_EXPORT const std::string _GasteigerCharge
RDKIT_RDGENERAL_EXPORT const std::string molRxnRole
RDKIT_RDGENERAL_EXPORT const std::string _unspecifiedOrder
INT_DEQUE::iterator INT_DEQUE_I
RDKIT_RDGENERAL_EXPORT const std::string _protected
RDKIT_RDGENERAL_EXPORT const std::string molAtomClass
functor to compare two doubles with a tolerance
RDKIT_RDGENERAL_EXPORT const std::string _MolFileChiralFlag
RDKIT_RDGENERAL_EXPORT const std::string molAttachPoint
RDKIT_RDGENERAL_EXPORT const std::string TWOD
RDKIT_RDGENERAL_EXPORT const std::string _TraversalBondIndexOrder
RDKIT_RDGENERAL_EXPORT const std::string _SLN_s
RDKIT_RDGENERAL_EXPORT const std::string _MolFileBondStereo
RDKIT_RDGENERAL_EXPORT const std::string _ReactionDegreeChanged
RDKIT_RDGENERAL_EXPORT const std::string _crippenMR
VECT_INT_VECT::iterator VECT_INT_VECT_I
RDKIT_RDGENERAL_EXPORT const std::string _UnknownStereo
RDKIT_RDGENERAL_EXPORT const std::string smilesSymbol
std::map< int, int > INT_MAP_INT
INT_VECT::const_reverse_iterator INT_VECT_CRI
INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI
RDKIT_RDGENERAL_EXPORT const std::string origNoImplicit
RDKIT_RDGENERAL_EXPORT const std::string _QueryFormalCharge
VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI
std::list< int > INT_LIST
RDKIT_RDGENERAL_EXPORT const std::string _BondsPotentialStereo
RDKIT_RDGENERAL_EXPORT const std::string _doIsoSmiles
RDKIT_RDGENERAL_EXPORT const std::string _connectivityHKDeltas
RDKIT_RDGENERAL_EXPORT const std::string _rgroupBonds
RDKIT_RDGENERAL_EXPORT const std::string Discrims
RDKIT_RDGENERAL_EXPORT const std::string _crippenMRContribs
RDKIT_RDGENERAL_EXPORT const std::string molAtomSeqId
RDKIT_RDGENERAL_EXPORT const std::string _3DConf
RDKIT_RDGENERAL_EXPORT const std::string _QueryMass
RDKIT_RDGENERAL_EXPORT const double MAX_DOUBLE
std::vector< std::string >::iterator STR_VECT_I
RDKIT_RDGENERAL_EXPORT const std::string _RingClosures
RDKIT_RDGENERAL_EXPORT const std::string MolFileComments
RDKIT_RDGENERAL_EXPORT const std::string _crippenLogPContribs
RDKIT_RDGENERAL_EXPORT const std::string _ringStereoWarning
#define RDKIT_RDGENERAL_EXPORT
RDKIT_RDGENERAL_EXPORT const std::string extraRings
RDKIT_RDGENERAL_EXPORT const std::string _MolFileBondQuery
RDKIT_RDGENERAL_EXPORT const std::string _GasteigerHCharge
RDKIT_RDGENERAL_EXPORT const std::string molRxnExactChange
RDKIT_RDGENERAL_EXPORT const std::string _rgroupAtomMaps
RDKIT_RDGENERAL_EXPORT const std::string _tpsaAtomContribs
std::map< double, int, ltDouble > DOUBLE_INT_MAP
std::map from double to integer.
RDKIT_RDGENERAL_EXPORT const std::string molStereoCare
RDKIT_RDGENERAL_EXPORT const std::string _2DConf
RDKIT_RDGENERAL_EXPORT const std::string _TraversalStartPoint
VECT_INT_VECT::const_iterator VECT_INT_VECT_CI
RDKIT_RDGENERAL_EXPORT const std::string molSubstCount
RDKIT_RDGENERAL_EXPORT const std::string molAttachOrder
T operator()(T arg1, T arg2)
INT_VECT::const_iterator INT_VECT_CI
RDKIT_RDGENERAL_EXPORT const std::string molAtomMapNumber
RDKIT_RDGENERAL_EXPORT const std::string _labuteAtomHContrib
INT_MAP_INT::const_iterator INT_MAP_INT_CI
std::map< int, INT_DEQUE > INT_INT_DEQ_MAP
RDKIT_RDGENERAL_EXPORT const std::string numArom
RDKIT_RDGENERAL_EXPORT const std::string computedPropName
INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI
RDKIT_RDGENERAL_EXPORT const std::string _QueryHCount
INT_SET::const_iterator INT_SET_CI
RDKIT_RDGENERAL_EXPORT const std::string isImplicit
RDKIT_RDGENERAL_EXPORT const std::string DistanceMatrix_Paths
RDKIT_RDGENERAL_EXPORT const std::string _ChiralityPossible
RDKIT_RDGENERAL_EXPORT const std::string _MolFileBondEndPts