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RDKit
Open-source cheminformatics and machine learning.
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#include <QueryOps.h>
Public Member Functions | |
| HasPropWithValueQuery () | |
| HasPropWithValueQuery (std::string prop, const ExplicitBitVect &v, double tol=0.0) | |
| PairHolder | getPair () const override |
| double | getTolerance () const override |
| bool | Match (const TargetPtr what) const override |
| Queries::Query< int, TargetPtr, true > * | copy () const override |
| returns a copy of this query | |
Public Member Functions inherited from RDKit::HasPropWithValueQueryBase | |
| HasPropWithValueQueryBase ()=default | |
| virtual | ~HasPropWithValueQueryBase ()=default |
Public Member Functions inherited from Queries::EqualityQuery< int, TargetPtr, true > | |
| EqualityQuery () | |
| EqualityQuery (int v) | |
| constructs with our target value | |
| EqualityQuery (int v, int t) | |
| constructs with our target value and a tolerance | |
| void | setVal (int what) |
| sets our target value | |
| const int | getVal () const |
| returns our target value | |
| void | setTol (int what) |
| sets our tolerance | |
| const int | getTol () const |
| returns out tolerance | |
| bool | Match (const TargetPtr what) const override |
| returns whether or not we match the argument | |
| std::string | getFullDescription () const override |
| returns a fuller text description | |
Public Member Functions inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | |
| 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 | |
Additional Inherited Members | ||
Public Types inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | ||
| 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 | |
Public Attributes inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | ||
| bool(*)(MatchFuncArgType) | getMatchFunc () const | |
| returns our match function: | ||
| MatchFuncArgType(*)(DataFuncArgType) | getDataFunc () const | |
| returns our data function: | ||
Protected Member Functions inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | ||
| 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 | |
Protected Attributes inherited from Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | ||
| 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) | ||
| }; | ||
Definition at line 1023 of file QueryOps.h.
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inline |
Definition at line 1031 of file QueryOps.h.
References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDataFunc(), and Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDescription().
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inlineexplicit |
Definition at line 1037 of file QueryOps.h.
References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDataFunc(), and Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::setDescription().
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inlineoverridevirtual |
returns a copy of this query
Reimplemented from Queries::EqualityQuery< int, TargetPtr, true >.
Definition at line 1088 of file QueryOps.h.
References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::d_description, Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::getNegation(), and RDKit::rdvalue_is().
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inlineoverridevirtual |
Implements RDKit::HasPropWithValueQueryBase.
Definition at line 1047 of file QueryOps.h.
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inlineoverridevirtual |
Implements RDKit::HasPropWithValueQueryBase.
Definition at line 1051 of file QueryOps.h.
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inlineoverride |
Definition at line 1053 of file QueryOps.h.
References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::getNegation(), RDKit::rdvalue_is(), and RDKit::TanimotoSimilarity().