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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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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
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construct from a pickle
Definition at line 35 of file MolCatalogEntry.h.
References initFromString().
RDKit::MolCatalogEntry::~MolCatalogEntry | ( | ) |
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clears a named property
Definition at line 88 of file MolCatalogEntry.h.
References RDKit::Dict::clearVal().
Referenced by clearProp().
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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 92 of file MolCatalogEntry.h.
References clearProp().
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inlinevirtual |
returns a text description of this entry
Implements RDCatalog::CatalogEntry.
Definition at line 41 of file MolCatalogEntry.h.
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Definition at line 48 of file MolCatalogEntry.h.
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Definition at line 45 of file MolCatalogEntry.h.
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get the value of a named property
Definition at line 68 of file MolCatalogEntry.h.
References RDKit::Dict::getVal().
Referenced by getProp().
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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 73 of file MolCatalogEntry.h.
References getProp().
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returns true if such a property exists
Definition at line 78 of file MolCatalogEntry.h.
References RDKit::Dict::hasVal().
Referenced by hasProp().
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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 83 of file MolCatalogEntry.h.
References 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.
Referenced by MolCatalogEntry().
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returns a serialized (pickled) form of the entry
Implements RDCatalog::CatalogEntry.
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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.
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Definition at line 46 of file MolCatalogEntry.h.
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set a named property
Definition at line 57 of file MolCatalogEntry.h.
References RDKit::Dict::setVal().
Referenced by setProp().
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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 62 of file MolCatalogEntry.h.
References setProp().
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serializes this entry to the stream
Implements RDCatalog::CatalogEntry.