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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 |
returns whether or not we match the argument | |
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)(MatchFuncArgType)) |
sets our match function | |
void | setDataFunc (MatchFuncArgType(*what)(DataFuncArgType)) |
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 | |
virtual bool | Match (const DataFuncArgType arg) const |
returns whether or not we match the argument | |
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 = std::shared_ptr< Query< MatchFuncArgType, DataFuncArgType, needsConversion > > | |
using | CHILD_VECT = std::vector< CHILD_TYPE > | |
using | CHILD_VECT_I = typename CHILD_VECT::iterator | |
using | CHILD_VECT_CI = typename CHILD_VECT::const_iterator | |
using | MATCH_FUNC_ARG_TYPE = MatchFuncArgType | |
using | DATA_FUNC_ARG_TYPE = DataFuncArgType | |
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bool(*)(MatchFuncArgType) | getMatchFunc () const | |
returns our match function: | ||
MatchFuncArgType(*)(DataFuncArgType) | getDataFunc () const | |
returns our data function: | ||
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MatchFuncArgType | TypeConvert (MatchFuncArgType what, Int2Type< false >) const | |
calls our dataFunc (if it's set) on what and returns the result, otherwise returns what | ||
MatchFuncArgType | TypeConvert (DataFuncArgType what, Int2Type< true >) const | |
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CONTAINER_TYPE | d_set | |
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MatchFuncArgType | d_val = 0 | |
MatchFuncArgType | d_tol = 0 | |
std::string | d_description = "" | |
std::string | d_queryType = "" | |
CHILD_VECT | d_children | |
bool | df_negate {false} | |
bool(* | d_matchFunc )(MatchFuncArgType) | |
union { | ||
MatchFuncArgType(* d_dataFunc )(DataFuncArgType) | ||
MatchFuncArgType(* d_dataFuncSameType )(MatchFuncArgType) | ||
}; | ||
allows use of recursive structure queries (e.g. recursive SMARTS)
Definition at line 748 of file QueryOps.h.
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inline |
Definition at line 751 of file QueryOps.h.
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inline |
initialize from an ROMol pointer
Notes
Definition at line 760 of file QueryOps.h.
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inlineoverridevirtual |
returns a copy of this query
Reimplemented from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >.
Definition at line 783 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().
returns the index of an atom
Definition at line 768 of file QueryOps.h.
References RDKit::Atom::getIdx(), and PRECONDITION.
returns a pointer to our query molecule
Definition at line 780 of file QueryOps.h.
Definition at line 796 of file QueryOps.h.
sets the molecule we'll use recursively
Notes
Definition at line 778 of file QueryOps.h.