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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 {
238 #undef max // FUCK I hate this nonsense
241 #undef min // FUCK I hate this nonsense
277 typedef std::vector<std::string>
STR_VECT;
312 if (fabs(d1 - d2) < _tol) {
327 template <
typename T>
329 T
operator()(T arg1, T arg2) {
return arg1 > arg2 ? arg1 : arg2; };
337 return strcmp(s1, s2) < 0;
const RDKIT_RDGENERAL_EXPORT std::string _hasMassQuery
const RDKIT_RDGENERAL_EXPORT std::string _AtomID
const RDKIT_RDGENERAL_EXPORT std::string _crippenLogPContribs
const RDKIT_RDGENERAL_EXPORT std::string _QueryMass
LIST_INT_VECT::const_iterator LIST_INT_VECT_CI
const RDKIT_RDGENERAL_EXPORT std::string _MolFileBondEndPts
std::vector< INT_VECT > VECT_INT_VECT
const RDKIT_RDGENERAL_EXPORT std::string reactionMapNum
functor for comparing two strings
const RDKIT_RDGENERAL_EXPORT std::string _NeedsQueryScan
std::map< int, INT_VECT > INT_INT_VECT_MAP
const RDKIT_RDGENERAL_EXPORT std::string _CIPRank
std::vector< int > INT_VECT
std::map< std::string, UINT >::const_iterator STR_UINT_MAP_CI
const RDKIT_RDGENERAL_EXPORT std::string _queryRootAtom
std::vector< std::string >::const_iterator STR_VECT_CI
const RDKIT_RDGENERAL_EXPORT std::string _crippenMRContribs
const RDKIT_RDGENERAL_EXPORT std::string BalanbanJ
const RDKIT_RDGENERAL_EXPORT std::string _RingClosures
const RDKIT_RDGENERAL_EXPORT std::string _tpsaAtomContribs
const RDKIT_RDGENERAL_EXPORT std::string _ReactionDegreeChanged
const RDKIT_RDGENERAL_EXPORT std::string _2DConf
const RDKIT_RDGENERAL_EXPORT std::string _brokenChirality
bool operator()(double d1, double d2) const
const RDKIT_RDGENERAL_EXPORT std::string TWOD
INT_LIST::const_iterator INT_LIST_CI
const RDKIT_RDGENERAL_EXPORT std::string _MolFileBondType
std::vector< double > DOUBLE_VECT
const RDKIT_RDGENERAL_EXPORT std::string _Unfinished_SLN_
bool operator()(const char *s1, const char *s2) const
INT_VECT::reverse_iterator INT_VECT_RI
const RDKIT_RDGENERAL_EXPORT std::string molTotValence
const RDKIT_RDGENERAL_EXPORT std::string _ringStereoAtoms
const RDKIT_RDGENERAL_EXPORT std::string smilesSymbol
const RDKIT_RDGENERAL_EXPORT std::string _MolFileBondQuery
LIST_INT_VECT::iterator LIST_INT_VECT_I
DOUBLE_VECT::const_iterator DOUBLE_VECT_CI
std::vector< DOUBLE_VECT > VECT_DOUBLE_VECT
std::list< INT_VECT > LIST_INT_VECT
const RDKIT_RDGENERAL_EXPORT std::string _MolFileChiralFlag
INT_SET::iterator INT_SET_I
const RDKIT_RDGENERAL_EXPORT std::string DistanceMatrix_Paths
DOUBLE_VECT::iterator DOUBLE_VECT_I
std::vector< std::string > STR_VECT
const RDKIT_RDGENERAL_EXPORT std::string _labuteAtomContribs
const RDKIT_RDGENERAL_EXPORT std::string _protected
const RDKIT_RDGENERAL_EXPORT std::string _labuteASA
const RDKIT_RDGENERAL_EXPORT std::string _ringStereoWarning
const RDKIT_RDGENERAL_EXPORT std::string _ringStereochemCand
VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I
const RDKIT_RDGENERAL_EXPORT std::string isImplicit
const RDKIT_RDGENERAL_EXPORT std::string MRV_SMA
const RDKIT_RDGENERAL_EXPORT std::string _StereochemDone
const RDKIT_RDGENERAL_EXPORT std::string _TriposAtomType
const RDKIT_RDGENERAL_EXPORT std::string _MolFileAtomQuery
const RDKIT_RDGENERAL_EXPORT double MAX_INT
const RDKIT_RDGENERAL_EXPORT std::string _MMFFSanitized
std::map< std::string, UINT > STR_UINT_MAP
const RDKIT_RDGENERAL_EXPORT std::string BalabanJ
const RDKIT_RDGENERAL_EXPORT std::string _CrippenMR
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
const RDKIT_RDGENERAL_EXPORT std::string molFileAlias
const RDKIT_RDGENERAL_EXPORT std::string origNoImplicit
const RDKIT_RDGENERAL_EXPORT std::string _smilesAtomOutputOrder
const RDKIT_RDGENERAL_EXPORT std::string _BondsPotentialStereo
const RDKIT_RDGENERAL_EXPORT std::string _SmilesStart
std::deque< int > INT_DEQUE
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
const RDKIT_RDGENERAL_EXPORT std::string _UnknownStereo
std::vector< UINT > UINT_VECT
const RDKIT_RDGENERAL_EXPORT std::string extraRings
const RDKIT_RDGENERAL_EXPORT std::string reactantAtomIdx
INT_VECT::iterator INT_VECT_I
const RDKIT_RDGENERAL_EXPORT std::string _TraversalRingClosureBond
const RDKIT_RDGENERAL_EXPORT std::string _QueryHCount
const RDKIT_RDGENERAL_EXPORT std::string computedPropName
functor for returning the larger of two values
const RDKIT_RDGENERAL_EXPORT std::string _TraversalStartPoint
const RDKIT_RDGENERAL_EXPORT std::string _MolFileBondAttach
const RDKIT_RDGENERAL_EXPORT std::string _ChiralityPossible
INT_LIST::iterator INT_LIST_I
const RDKIT_RDGENERAL_EXPORT std::string _Name
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
const RDKIT_RDGENERAL_EXPORT std::string _connectivityNVals
INT_DEQUE::const_iterator INT_DEQUE_CI
const RDKIT_RDGENERAL_EXPORT std::string _CIPCode
const RDKIT_RDGENERAL_EXPORT std::string internalRgroupSmiles
const RDKIT_RDGENERAL_EXPORT std::string _MolFileBondCfg
const RDKIT_RDGENERAL_EXPORT double SMALL_DOUBLE
RDKIT_RDGENERAL_EXPORT double round(double v)
rounds a value to the closest int
const RDKIT_RDGENERAL_EXPORT std::string _TraversalBondIndexOrder
const RDKIT_RDGENERAL_EXPORT std::string _MolFileRLabel
INT_DEQUE::iterator INT_DEQUE_I
const RDKIT_RDGENERAL_EXPORT std::string _starred
const RDKIT_RDGENERAL_EXPORT std::string _unspecifiedOrder
const RDKIT_RDGENERAL_EXPORT std::string dummyLabel
const RDKIT_RDGENERAL_EXPORT std::string _labuteAtomHContrib
const RDKIT_RDGENERAL_EXPORT std::string _tpsa
const RDKIT_RDGENERAL_EXPORT std::string molRxnComponent
functor to compare two doubles with a tolerance
const RDKIT_RDGENERAL_EXPORT std::string maxAttachIdx
const RDKIT_RDGENERAL_EXPORT std::string molParity
const RDKIT_RDGENERAL_EXPORT std::string _crippenLogP
const RDKIT_RDGENERAL_EXPORT std::string molInversionFlag
const RDKIT_RDGENERAL_EXPORT double MAX_LONGINT
VECT_INT_VECT::iterator VECT_INT_VECT_I
const RDKIT_RDGENERAL_EXPORT std::string _MolFileBondStereo
const RDKIT_RDGENERAL_EXPORT std::string _connectivityHKDeltas
std::map< int, int > INT_MAP_INT
const RDKIT_RDGENERAL_EXPORT double MAX_DOUBLE
const RDKIT_RDGENERAL_EXPORT std::string _supplementalSmilesLabel
INT_VECT::const_reverse_iterator INT_VECT_CRI
const RDKIT_RDGENERAL_EXPORT std::string _QueryFormalCharge
INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI
VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI
std::list< int > INT_LIST
const RDKIT_RDGENERAL_EXPORT std::string _rgroupAtomMaps
const RDKIT_RDGENERAL_EXPORT std::string numArom
const RDKIT_RDGENERAL_EXPORT std::string _SLN_s
const RDKIT_RDGENERAL_EXPORT std::string MolFileComments
const RDKIT_RDGENERAL_EXPORT std::string _CrippenLogP
const RDKIT_RDGENERAL_EXPORT std::string _rgroupBonds
const RDKIT_RDGENERAL_EXPORT std::string atomLabel
const RDKIT_RDGENERAL_EXPORT std::string molRxnRole
const RDKIT_RDGENERAL_EXPORT std::string _QueryIsotope
const RDKIT_RDGENERAL_EXPORT std::string _3DConf
std::vector< std::string >::iterator STR_VECT_I
const RDKIT_RDGENERAL_EXPORT double EPS_DOUBLE
const RDKIT_RDGENERAL_EXPORT std::string molFileValue
const RDKIT_RDGENERAL_EXPORT std::string ringMembership
#define RDKIT_RDGENERAL_EXPORT
const RDKIT_RDGENERAL_EXPORT std::string _crippenMR
const RDKIT_RDGENERAL_EXPORT std::string NullBond
const RDKIT_RDGENERAL_EXPORT std::string _fragSMARTS
const RDKIT_RDGENERAL_EXPORT std::string _doIsoSmiles
std::map< double, int, ltDouble > DOUBLE_INT_MAP
std::map from double to integer.
const RDKIT_RDGENERAL_EXPORT std::string MolFileInfo
VECT_INT_VECT::const_iterator VECT_INT_VECT_CI
const RDKIT_RDGENERAL_EXPORT std::string Discrims
T operator()(T arg1, T arg2)
INT_VECT::const_iterator INT_VECT_CI
const RDKIT_RDGENERAL_EXPORT std::string molAtomMapNumber
const RDKIT_RDGENERAL_EXPORT std::string _GasteigerCharge
INT_MAP_INT::const_iterator INT_MAP_INT_CI
std::map< int, INT_DEQUE > INT_INT_DEQ_MAP
INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI
const RDKIT_RDGENERAL_EXPORT std::string _GasteigerHCharge
INT_SET::const_iterator INT_SET_CI