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RDKit
Open-source cheminformatics and machine learning.
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18 #ifndef __RD_ATOM_ITERATORS_H__
19 #define __RD_ATOM_ITERATORS_H__
22 #pragma warning(disable : 4661) // no suitable definition provided for explicit
30 template <
class Atom_,
class Mol_>
72 template <
class Atom_,
class Mol_>
103 int _findNext(
int from);
104 int _findPrev(
int from);
108 template <
class Atom_,
class Mol_>
135 int _findNext(
int from);
136 int _findPrev(
int from);
140 template <
class Atom_,
class Mol_>
168 int _findNext(
int from);
169 int _findPrev(
int from);
173 template <
class Atom_,
class Mol_>
199 bool (*_qF)(Atom_ *);
201 int _findNext(
int from);
202 int _findPrev(
int from);
QueryAtomIterator_(Mol_ *mol, int pos)
A general random access iterator.
Iterate over atoms matching a query. This is bidirectional.
int operator-(ThisType &other) const
AromaticAtomIterator_ & operator=(const ThisType &other)
AtomIterator_ & operator-=(int val)
Atom_ * operator*() const
HeteroatomIterator_(Mol_ *mol)
QueryAtomIterator_(const ThisType &other)
AtomIterator_< Atom_, Mol_ > ThisType
Atom_ * operator*() const
bool operator!=(const ThisType &other) const
QueryAtomIterator_ & operator=(const ThisType &other)
bool operator!=(const ThisType &other) const
AtomIterator_(Mol_ *mol, int pos)
Iterate over aromatic atoms, this is bidirectional.
Atom_ * operator[](const int which) const
AromaticAtomIterator_< Atom_, Mol_ > ThisType
bool operator==(const ThisType &other) const
HeteroatomIterator_< Atom_, Mol_ > ThisType
bool operator==(const ThisType &other) const
bool operator!=(const ThisType &other) const
Iterate over heteroatoms, this is bidirectional.
HeteroatomIterator_(Mol_ *mol, int pos)
bool operator==(const ThisType &other) const
AtomIterator_ operator+(int val) const
bool operator!=(const ThisType &other) const
Atom_ * operator*() const
#define RDKIT_GRAPHMOL_EXPORT
MatchingAtomIterator_(Mol_ *mol, bool(*fn)(Atom_ *))
Atom_ * operator*() const
Atom_ * operator*() const
MatchingAtomIterator_< Atom_, Mol_ > ThisType
MatchingAtomIterator_(Mol_ *mol, int pos)
bool operator>=(const ThisType &other) const
QueryAtomIterator_(Mol_ *mol, QueryAtom const *what)
bool operator>(const ThisType &other) const
AtomIterator_ & operator+=(int val)
HeteroatomIterator_ & operator=(const ThisType &other)
QueryAtomIterator_< Atom_, Mol_ > ThisType
bool operator==(const ThisType &other) const
bool operator<=(const ThisType &other) const
MatchingAtomIterator_ & operator=(const ThisType &other)
HeteroatomIterator_(const ThisType &other)
bool operator<(const ThisType &other) const
MatchingAtomIterator_(const ThisType &other)
AtomIterator_(const ThisType &other)
AromaticAtomIterator_(Mol_ *mol, int pos)
AtomIterator_ & operator=(const ThisType &other)
Class for storing atomic queries.
AromaticAtomIterator_(const ThisType &other)
bool operator!=(const ThisType &other) const
AromaticAtomIterator_(Mol_ *mol)
AtomIterator_ operator-(int val) const
Iterate over atoms matching a query function. This is bidirectional.
bool operator==(const ThisType &other) const