![]() |
RDKit
Open-source cheminformatics and machine learning.
|
allows use of recursive structure queries (e.g. recursive SMARTS) More...
#include <QueryOps.h>
Public Member Functions | |
RecursiveStructureQuery () | |
RecursiveStructureQuery (ROMol const *query, unsigned int serialNumber=0) | |
initialize from an ROMol pointer More... | |
void | setQueryMol (ROMol const *query) |
sets the molecule we'll use recursively More... | |
const ROMol * | getQueryMol () const |
returns a pointer to our query molecule More... | |
Queries::Query< int, Atom const *, true > * | copy () const |
returns a copy of this query More... | |
unsigned int | getSerialNumber () const |
![]() | |
SetQuery () | |
void | insert (const int what) |
insert an entry into our set More... | |
void | clear () |
clears our set More... | |
bool | Match (const Atom const * what) const |
Query< int, Atom const *, needsConversion > * | copy () const |
CONTAINER_TYPE::const_iterator | beginSet () const |
CONTAINER_TYPE::const_iterator | endSet () const |
unsigned int | size () const |
std::string | getFullDescription () const |
![]() | |
Query () | |
virtual | ~Query () |
void | setNegation (bool what) |
sets whether or not we are negated More... | |
bool | getNegation () const |
returns whether or not we are negated More... | |
void | setDescription (const std::string &descr) |
sets our text description More... | |
void | setDescription (const char *descr) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
const std::string & | getDescription () const |
returns our text description More... | |
void | setMatchFunc (bool(*what)(int)) |
sets our match function More... | |
void | setDataFunc (int(*what)(Atom const *)) |
sets our data function More... | |
void | addChild (CHILD_TYPE child) |
adds a child to our list of children More... | |
CHILD_VECT_CI | beginChildren () const |
returns an iterator for the beginning of our child vector More... | |
CHILD_VECT_CI | endChildren () const |
returns an iterator for the end of our child vector More... | |
Static Public Member Functions | |
static int | getAtIdx (Atom const *at) |
returns the index of an atom More... | |
Additional Inherited Members | |
![]() | |
typedef std::set< int > | CONTAINER_TYPE |
![]() | |
typedef boost::shared_ptr< Query< int, Atom const *, needsConversion > > | CHILD_TYPE |
typedef std::vector< CHILD_TYPE > | CHILD_VECT |
typedef CHILD_VECT::iterator | CHILD_VECT_I |
typedef CHILD_VECT::const_iterator | CHILD_VECT_CI |
![]() | |
bool(*)(int) | getMatchFunc () const |
returns our match function: More... | |
int(*)(Atom const *) | getDataFunc () const |
returns our data function: More... | |
int(* | d_dataFunc )(Atom const *) |
int(* | d_dataFuncSameType )(int) |
![]() | |
int | TypeConvert (int what, Int2Type< false >) const |
calls our dataFunc (if it's set) on what and returns the result, otherwise returns what More... | |
int | TypeConvert (Atom const * what, Int2Type< true >) const |
calls our dataFunc (which must be set) on what and returns the More... | |
![]() | |
CONTAINER_TYPE | d_set |
![]() | |
int | d_val |
int | d_tol |
std::string | d_description |
CHILD_VECT | d_children |
bool | df_negate |
bool(* | d_matchFunc )(int) |
union { | |
MatchFuncArgType(* d_dataFunc )(DataFuncArgType) | |
MatchFuncArgType(* d_dataFuncSameType )(MatchFuncArgType) | |
}; | |
allows use of recursive structure queries (e.g. recursive SMARTS)
Definition at line 692 of file QueryOps.h.
|
inline |
Definition at line 695 of file QueryOps.h.
|
inline |
initialize from an ROMol pointer
Notes
Definition at line 705 of file QueryOps.h.
|
inline |
returns a copy of this query
Definition at line 728 of file QueryOps.h.
References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::d_description, Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion >::insert(), and Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setNegation().
|
inlinestatic |
returns the index of an atom
Definition at line 713 of file QueryOps.h.
References RDKit::Atom::getIdx(), and PRECONDITION.
|
inline |
returns a pointer to our query molecule
Definition at line 725 of file QueryOps.h.
|
inline |
Definition at line 741 of file QueryOps.h.
|
inline |
sets the molecule we'll use recursively
Notes
Definition at line 723 of file QueryOps.h.