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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#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 | |
RDKIT_RDGENERAL_EXPORT 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... | |
RDKIT_RDGENERAL_EXPORT 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... | |
RDKIT_RDGENERAL_EXPORT 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... | |
RDKIT_RDGENERAL_EXPORT int | RDKit::nextCombination (INT_VECT &comb, int tot) |
given a current combination of numbers change it to the next possible More... | |
RDKIT_RDGENERAL_EXPORT double | RDKit::round (double v) |
rounds a value to the closest int More... | |