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RDKit
Open-source cheminformatics and machine learning.
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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 | |
void | setQueryMol (ROMol const *query) |
sets the molecule we'll use recursively | |
ROMol const * | getQueryMol () const |
returns a pointer to our query molecule | |
Queries::Query< int, Atom const *, true > * | copy () const override |
returns a copy of this query | |
unsigned int | getSerialNumber () const |
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SetQuery () | |
void | insert (const int what) |
insert an entry into our set | |
void | clear () |
clears our set | |
bool | Match (const Atom const *what) const override |
Query< int, Atom const *, needsConversion > * | copy () const override |
returns a copy of this Query | |
CONTAINER_TYPE::const_iterator | beginSet () const |
CONTAINER_TYPE::const_iterator | endSet () const |
unsigned int | size () const |
std::string | getFullDescription () const override |
returns a fuller text description | |
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Query () | |
virtual | ~Query () |
void | setNegation (bool what) |
sets whether or not we are negated | |
bool | getNegation () const |
returns whether or not we are negated | |
void | setDescription (const std::string &descr) |
sets our text description | |
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. | |
const std::string & | getDescription () const |
returns our text description | |
void | setTypeLabel (const std::string &typ) |
sets our type label | |
void | setTypeLabel (const char *typ) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
const std::string & | getTypeLabel () const |
returns our text label. | |
void | setMatchFunc (bool(*what)(int)) |
sets our match function | |
void | setDataFunc (int(*what)(Atom const *)) |
sets our data function | |
void | addChild (CHILD_TYPE child) |
adds a child to our list of children | |
CHILD_VECT_CI | beginChildren () const |
returns an iterator for the beginning of our child vector | |
CHILD_VECT_CI | endChildren () const |
returns an iterator for the end of our child vector | |
Static Public Member Functions | |
static int | getAtIdx (Atom const *at) |
returns the index of an atom | |
Additional Inherited Members | ||
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typedef std::set< int > | CONTAINER_TYPE | |
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using | CHILD_TYPE | |
using | CHILD_VECT | |
using | CHILD_VECT_I | |
using | CHILD_VECT_CI | |
using | MATCH_FUNC_ARG_TYPE | |
using | DATA_FUNC_ARG_TYPE | |
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bool(*)(int) | getMatchFunc () const | |
returns our match function: | ||
int(*)(Atom const *) | getDataFunc () const | |
returns our data function: | ||
int(* | d_dataFunc )(Atom const *) | |
int(* | d_dataFuncSameType )(int) | |
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int | TypeConvert (int what, Int2Type< false >) const | |
calls our dataFunc (if it's set) on what and returns the result, otherwise returns what | ||
int | TypeConvert (Atom const *what, Int2Type< true >) const | |
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CONTAINER_TYPE | d_set | |
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int | d_val | |
int | d_tol | |
std::string | d_description | |
std::string | d_queryType | |
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 750 of file QueryOps.h.
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inline |
Definition at line 753 of file QueryOps.h.
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inline |
initialize from an ROMol pointer
Notes
Definition at line 762 of file QueryOps.h.
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inlineoverridevirtual |
returns a copy of this query
Reimplemented from Queries::Query< int, Atom const *, needsConversion >.
Definition at line 785 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().
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inlinestatic |
returns the index of an atom
Definition at line 770 of file QueryOps.h.
References RDKit::Atom::getIdx(), and PRECONDITION.
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inline |
returns a pointer to our query molecule
Definition at line 782 of file QueryOps.h.
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inline |
Definition at line 798 of file QueryOps.h.
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inline |
sets the molecule we'll use recursively
Notes
Definition at line 780 of file QueryOps.h.