This class is used to store ROMol objects in a MolCatalog. More...
#include <MolCatalogEntry.h>
Public Member Functions | |
| MolCatalogEntry () | |
| MolCatalogEntry (const MolCatalogEntry &other) | |
| copy constructor | |
| MolCatalogEntry (const ROMol *omol) | |
| create an entry to hold the provided ROMol | |
| MolCatalogEntry (const std::string &pickle) | |
| construct from a pickle | |
| ~MolCatalogEntry () | |
| std::string | getDescription () const |
| returns a text description of this entry | |
| void | setDescription (std::string val) |
| unsigned int | getOrder () const |
| void | setOrder (unsigned int order) |
| const ROMol * | getMol () const |
| void | setMol (const ROMol *molPtr) |
| hold the provided ROMol | |
| template<typename T > | |
| void | setProp (const char *key, T &val) const |
| set a named property | |
| template<typename T > | |
| void | setProp (const std::string key, T &val) const |
| template<typename T > | |
| void | getProp (const char *key, T &res) const |
| get the value of a named property | |
| template<typename T > | |
| void | getProp (const std::string key, T &res) const |
| bool | hasProp (const char *key) const |
| returns true if such a property exists | |
| bool | hasProp (const std::string key) const |
| void | clearProp (const char *key) const |
| clears a named property | |
| void | clearProp (const std::string key) const |
| void | toStream (std::ostream &ss) const |
| serializes this entry to the stream | |
| std::string | Serialize () const |
| returns a serialized (pickled) form of the entry | |
| void | initFromStream (std::istream &ss) |
| initialize from a stream containing a pickle | |
| void | initFromString (const std::string &text) |
| initialize from a string containing a pickle | |
Detailed Description
This class is used to store ROMol objects in a MolCatalog.
Definition at line 17 of file MolCatalogEntry.h.
Constructor & Destructor Documentation
| RDKit::MolCatalogEntry::MolCatalogEntry | ( | ) | [inline] |
Definition at line 20 of file MolCatalogEntry.h.
References RDCatalog::CatalogEntry::setBitId().
| RDKit::MolCatalogEntry::MolCatalogEntry | ( | const MolCatalogEntry & | other | ) |
copy constructor
| RDKit::MolCatalogEntry::MolCatalogEntry | ( | const ROMol * | omol | ) |
create an entry to hold the provided ROMol
The MolCatalogEntry takes ownership of the pointer
| RDKit::MolCatalogEntry::MolCatalogEntry | ( | const std::string & | pickle | ) | [inline] |
construct from a pickle
Definition at line 35 of file MolCatalogEntry.h.
References initFromString().
| RDKit::MolCatalogEntry::~MolCatalogEntry | ( | ) |
Member Function Documentation
| void RDKit::MolCatalogEntry::clearProp | ( | const char * | key | ) | const [inline] |
clears a named property
Definition at line 88 of file MolCatalogEntry.h.
References RDKit::Dict::clearVal().
Referenced by clearProp().
| void RDKit::MolCatalogEntry::clearProp | ( | const std::string | key | ) | const [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 92 of file MolCatalogEntry.h.
References clearProp().
| std::string RDKit::MolCatalogEntry::getDescription | ( | ) | const [inline, virtual] |
returns a text description of this entry
Implements RDCatalog::CatalogEntry.
Definition at line 41 of file MolCatalogEntry.h.
| const ROMol* RDKit::MolCatalogEntry::getMol | ( | ) | const [inline] |
Definition at line 48 of file MolCatalogEntry.h.
| unsigned int RDKit::MolCatalogEntry::getOrder | ( | ) | const [inline] |
Definition at line 45 of file MolCatalogEntry.h.
| void RDKit::MolCatalogEntry::getProp | ( | const char * | key, | |
| T & | res | |||
| ) | const [inline] |
get the value of a named property
Definition at line 68 of file MolCatalogEntry.h.
References RDKit::Dict::getVal().
Referenced by getProp().
| void RDKit::MolCatalogEntry::getProp | ( | const std::string | key, | |
| T & | res | |||
| ) | const [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 73 of file MolCatalogEntry.h.
References getProp().
| bool RDKit::MolCatalogEntry::hasProp | ( | const char * | key | ) | const [inline] |
returns true if such a property exists
Definition at line 78 of file MolCatalogEntry.h.
References RDKit::Dict::hasVal().
Referenced by hasProp().
| bool RDKit::MolCatalogEntry::hasProp | ( | const std::string | key | ) | const [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 83 of file MolCatalogEntry.h.
References hasProp().
| void RDKit::MolCatalogEntry::initFromStream | ( | std::istream & | ss | ) | [virtual] |
initialize from a stream containing a pickle
Implements RDCatalog::CatalogEntry.
| void RDKit::MolCatalogEntry::initFromString | ( | const std::string & | text | ) | [virtual] |
initialize from a string containing a pickle
Implements RDCatalog::CatalogEntry.
Referenced by MolCatalogEntry().
| std::string RDKit::MolCatalogEntry::Serialize | ( | ) | const [virtual] |
returns a serialized (pickled) form of the entry
Implements RDCatalog::CatalogEntry.
| void RDKit::MolCatalogEntry::setDescription | ( | std::string | val | ) | [inline] |
Definition at line 43 of file MolCatalogEntry.h.
| void RDKit::MolCatalogEntry::setMol | ( | const ROMol * | molPtr | ) |
hold the provided ROMol
The MolCatalogEntry takes ownership of the pointer. If the MolCatalogEntry already has a molecule, this one will be deleted.
| void RDKit::MolCatalogEntry::setOrder | ( | unsigned int | order | ) | [inline] |
Definition at line 46 of file MolCatalogEntry.h.
| void RDKit::MolCatalogEntry::setProp | ( | const std::string | key, | |
| T & | val | |||
| ) | const [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 62 of file MolCatalogEntry.h.
References setProp().
| void RDKit::MolCatalogEntry::setProp | ( | const char * | key, | |
| T & | val | |||
| ) | const [inline] |
set a named property
Definition at line 57 of file MolCatalogEntry.h.
References RDKit::Dict::setVal().
Referenced by setProp().
| void RDKit::MolCatalogEntry::toStream | ( | std::ostream & | ss | ) | const [virtual] |
serializes this entry to the stream
Implements RDCatalog::CatalogEntry.
The documentation for this class was generated from the following file:
Generated on Sat Jan 7 2012 16:09:38 for RDKit by
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