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RDKit
Open-source cheminformatics and machine learning.
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#include <FilterCatalogEntry.h>
Public Member Functions | |
FilterCatalogEntry () | |
FilterCatalogEntry (const std::string &name, const FilterMatcherBase &matcher) | |
FilterCatalogEntry (const std::string &name, boost::shared_ptr< FilterMatcherBase > matcher) | |
FilterCatalogEntry (const FilterCatalogEntry &rhs) | |
virtual | ~FilterCatalogEntry () |
bool | isValid () const |
Returns true if the Filters stored in this catalog entry are valid. More... | |
std::string | getDescription () const |
Returns the description of the catalog entry. More... | |
void | setDescription (const std::string &description) |
Sets the description of the catalog entry. More... | |
Properties | |
STR_VECT | getPropList () const |
returns a list with the names of our properties More... | |
template<typename T > | |
void | setProp (const char *key, T val) |
sets a property value More... | |
template<typename T > | |
void | setProp (const std::string &key, T val) |
template<typename T > | |
void | getProp (const char *key, T &res) const |
allows retrieval of a particular property value More... | |
template<typename T > | |
void | getProp (const std::string &key, T &res) const |
template<typename T > | |
T | getProp (const char *key) const |
template<typename T > | |
T | getProp (const std::string &key) const |
template<typename T > | |
bool | getPropIfPresent (const char *key, T &res) const |
template<typename T > | |
bool | getPropIfPresent (const std::string &key, T &res) const |
bool | hasProp (const char *key) const |
returns whether or not we have a property with name key More... | |
bool | hasProp (const std::string &key) const |
void | clearProp (const char *key) |
clears the value of a property More... | |
void | clearProp (const std::string &key) |
Dict & | getProps () |
const Dict & | getProps () const |
void | setProps (const Dict &props) |
bool | getFilterMatches (const ROMol &mol, std::vector< FilterMatch > &matchVect) const |
Returns the matching filters for this catalog entry. More... | |
bool | hasFilterMatch (const ROMol &mol) const |
Returns true if the filters in this catalog entry match the molecule. More... | |
virtual void | toStream (std::ostream &ss) const |
serializes (pickles) to a stream More... | |
virtual std::string | Serialize () const |
returns a string with a serialized (pickled) representation More... | |
virtual void | initFromStream (std::istream &ss) |
initializes from a stream pickle More... | |
virtual void | initFromString (const std::string &text) |
initializes from a string pickle More... | |
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virtual | ~CatalogEntry ()=0 |
void | setBitId (int bid) |
sets our bit Id More... | |
int | getBitId () const |
returns our bit Id More... | |
Definition at line 55 of file FilterCatalogEntry.h.
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Definition at line 61 of file FilterCatalogEntry.h.
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Definition at line 63 of file FilterCatalogEntry.h.
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Definition at line 68 of file FilterCatalogEntry.h.
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Definition at line 74 of file FilterCatalogEntry.h.
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inlinevirtual |
Definition at line 79 of file FilterCatalogEntry.h.
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clears the value of a property
Definition at line 178 of file FilterCatalogEntry.h.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 183 of file FilterCatalogEntry.h.
References RDKit::Dict::clearVal().
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Returns the description of the catalog entry.
Implements RDCatalog::CatalogEntry.
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Returns the matching filters for this catalog entry.
Definition at line 199 of file FilterCatalogEntry.h.
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inline |
allows retrieval of a particular property value
key | the name under which the property should be stored. If a property is already stored under this name, it will be replaced. |
res | a reference to the storage location for the value. |
Notes:
property
with name key
exists, a KeyErrorException will be thrown.boost::lexical_cast
machinery is used to attempt type conversions. If this fails, a boost::bad_lexical_cast
exception will be thrown. Definition at line 138 of file FilterCatalogEntry.h.
References RDKit::Dict::getVal().
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inline |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 143 of file FilterCatalogEntry.h.
References RDKit::Dict::getVal().
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inline |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 148 of file FilterCatalogEntry.h.
References RDKit::Dict::getVal().
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inline |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 153 of file FilterCatalogEntry.h.
References RDKit::Dict::getVal().
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inline |
returns whether or not we have a property
with name key
and assigns the value if we do
Definition at line 160 of file FilterCatalogEntry.h.
References RDKit::Dict::getValIfPresent().
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inline |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 165 of file FilterCatalogEntry.h.
References RDKit::Dict::getValIfPresent().
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returns a list with the names of our properties
Definition at line 101 of file FilterCatalogEntry.h.
References RDKit::Dict::keys().
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Properties usually contain the reference and source for the catalog entry.
Definition at line 189 of file FilterCatalogEntry.h.
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Definition at line 190 of file FilterCatalogEntry.h.
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Returns true if the filters in this catalog entry match the molecule.
Definition at line 210 of file FilterCatalogEntry.h.
References RDKit::Dict::getValIfPresent(), RDKit::Dict::keys(), RDUNUSED_PARAM, RDKit::Dict::reset(), RDKit::Dict::setVal(), and RDLog::toStream().
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returns whether or not we have a property
with name key
Definition at line 170 of file FilterCatalogEntry.h.
References RDKit::Dict::hasVal().
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inline |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 172 of file FilterCatalogEntry.h.
References RDKit::Dict::hasVal().
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initializes from a stream pickle
Implements RDCatalog::CatalogEntry.
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initializes from a string pickle
Implements RDCatalog::CatalogEntry.
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Returns true if the Filters stored in this catalog entry are valid.
Definition at line 84 of file FilterCatalogEntry.h.
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returns a string with a serialized (pickled) representation
Implements RDCatalog::CatalogEntry.
void RDKit::FilterCatalogEntry::setDescription | ( | const std::string & | description | ) |
Sets the description of the catalog entry.
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inline |
sets a property
value
key | the name under which the property should be stored. If a property is already stored under this name, it will be replaced. |
val | the value to be stored |
Definition at line 111 of file FilterCatalogEntry.h.
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inline |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 117 of file FilterCatalogEntry.h.
References RDKit::Dict::setVal().
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Definition at line 191 of file FilterCatalogEntry.h.
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serializes (pickles) to a stream
Implements RDCatalog::CatalogEntry.