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RDKit
Open-source cheminformatics and machine learning.
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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 More... | |
MolCatalogEntry (const ROMol *omol) | |
create an entry to hold the provided ROMol More... | |
MolCatalogEntry (const std::string &pickle) | |
construct from a pickle More... | |
~MolCatalogEntry () | |
std::string | getDescription () const |
returns a text description of this entry More... | |
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 More... | |
template<typename T > | |
void | setProp (const char *key, T &val) const |
set a named property More... | |
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 More... | |
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 More... | |
bool | hasProp (const std::string &key) const |
void | clearProp (const char *key) const |
clears a named property More... | |
void | clearProp (const std::string &key) const |
void | toStream (std::ostream &ss) const |
serializes this entry to the stream More... | |
std::string | Serialize () const |
returns a serialized (pickled) form of the entry More... | |
void | initFromStream (std::istream &ss) |
initialize from a stream containing a pickle More... | |
void | initFromString (const std::string &text) |
initialize from a string containing a 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... | |
This class is used to store ROMol objects in a MolCatalog.
Definition at line 17 of file MolCatalogEntry.h.
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Definition at line 19 of file MolCatalogEntry.h.
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
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construct from a pickle
Definition at line 34 of file MolCatalogEntry.h.
RDKit::MolCatalogEntry::~MolCatalogEntry | ( | ) |
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clears a named property
Definition at line 85 of file MolCatalogEntry.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 87 of file MolCatalogEntry.h.
References clearProp(), and RDLog::toStream().
Referenced by clearProp().
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returns a text description of this entry
Implements RDCatalog::CatalogEntry.
Definition at line 38 of file MolCatalogEntry.h.
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Definition at line 45 of file MolCatalogEntry.h.
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Definition at line 42 of file MolCatalogEntry.h.
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get the value of a named property
Definition at line 67 of file MolCatalogEntry.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 72 of file MolCatalogEntry.h.
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returns true if such a property exists
Definition at line 77 of file MolCatalogEntry.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 82 of file MolCatalogEntry.h.
References hasProp().
Referenced by hasProp().
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initialize from a stream containing a pickle
Implements RDCatalog::CatalogEntry.
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initialize from a string containing a pickle
Implements RDCatalog::CatalogEntry.
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returns a serialized (pickled) form of the entry
Implements RDCatalog::CatalogEntry.
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Definition at line 40 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.
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Definition at line 43 of file MolCatalogEntry.h.
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set a named property
Definition at line 55 of file MolCatalogEntry.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 61 of file MolCatalogEntry.h.
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serializes this entry to the stream
Implements RDCatalog::CatalogEntry.