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RDKit
Open-source cheminformatics and machine learning.
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#include <FragCatalogEntry.h>
Public Member Functions | |
FragCatalogEntry () | |
FragCatalogEntry (const ROMol *omol, const PATH_TYPE &path, const MatchVectType &aidToFid) | |
FragCatalogEntry (const std::string &pickle) | |
~FragCatalogEntry () | |
std::string | getDescription () const |
returns a text description of this entry More... | |
void | setDescription (std::string val) |
void | setDescription (const FragCatParams *params) |
bool | match (const FragCatalogEntry *other, double tol) const |
Subgraphs::DiscrimTuple | getDiscrims () const |
unsigned int | getOrder () const |
const INT_INT_VECT_MAP & | getFuncGroupMap () const |
std::string | getSmarts () |
template<typename T > | |
void | setProp (const char *key, T &val) const |
template<typename T > | |
void | setProp (const std::string &key, T &val) const |
void | setProp (const char *key, int val) const |
void | setProp (const std::string &key, int val) const |
void | setProp (const char *key, float val) const |
void | setProp (const std::string &key, float val) const |
void | setProp (const std::string &key, std::string &val) const |
template<typename T > | |
void | getProp (const char *key, T &res) const |
template<typename T > | |
void | getProp (const std::string key, T &res) const |
bool | hasProp (const char *key) const |
bool | hasProp (const std::string &key) const |
void | clearProp (const char *key) const |
void | clearProp (const std::string &key) const |
void | toStream (std::ostream &ss) const |
serializes (pickles) to a stream More... | |
std::string | Serialize () const |
returns a string with a serialized (pickled) representation More... | |
void | initFromStream (std::istream &ss) |
initializes from a stream pickle More... | |
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 26 of file FragCatalogEntry.h.
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inline |
Definition at line 29 of file FragCatalogEntry.h.
References RDCatalog::CatalogEntry::setBitId().
RDKit::FragCatalogEntry::FragCatalogEntry | ( | const ROMol * | omol, |
const PATH_TYPE & | path, | ||
const MatchVectType & | aidToFid | ||
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RDKit::FragCatalogEntry::FragCatalogEntry | ( | const std::string & | pickle | ) |
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inline |
Definition at line 37 of file FragCatalogEntry.h.
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Definition at line 116 of file FragCatalogEntry.h.
References RDKit::Dict::clearVal().
Referenced by clearProp().
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Definition at line 120 of file FragCatalogEntry.h.
References clearProp(), initFromStream(), initFromString(), Serialize(), and toStream().
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inlinevirtual |
returns a text description of this entry
Implements RDCatalog::CatalogEntry.
Definition at line 46 of file FragCatalogEntry.h.
Subgraphs::DiscrimTuple RDKit::FragCatalogEntry::getDiscrims | ( | ) | const |
Referenced by setDescription().
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Definition at line 63 of file FragCatalogEntry.h.
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Definition at line 59 of file FragCatalogEntry.h.
References RDKit::ROMol::getNumBonds().
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Definition at line 100 of file FragCatalogEntry.h.
References RDKit::Dict::getVal().
Referenced by getProp().
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Definition at line 104 of file FragCatalogEntry.h.
References getProp().
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Definition at line 68 of file FragCatalogEntry.h.
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Definition at line 108 of file FragCatalogEntry.h.
References RDKit::Dict::hasVal().
Referenced by hasProp().
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Definition at line 112 of file FragCatalogEntry.h.
References hasProp().
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virtual |
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bool RDKit::FragCatalogEntry::match | ( | const FragCatalogEntry * | other, |
double | tol | ||
) | const |
Referenced by setDescription().
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virtual |
returns a string with a serialized (pickled) representation
Implements RDCatalog::CatalogEntry.
Referenced by clearProp().
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Definition at line 48 of file FragCatalogEntry.h.
References getDiscrims(), and match().
void RDKit::FragCatalogEntry::setDescription | ( | const FragCatParams * | params | ) |
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Definition at line 71 of file FragCatalogEntry.h.
References RDKit::Dict::setVal().
Referenced by setProp().
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Definition at line 75 of file FragCatalogEntry.h.
References setProp().
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Definition at line 79 of file FragCatalogEntry.h.
References RDKit::Dict::setVal().
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Definition at line 83 of file FragCatalogEntry.h.
References setProp().
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Definition at line 87 of file FragCatalogEntry.h.
References RDKit::Dict::setVal().
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Definition at line 91 of file FragCatalogEntry.h.
References setProp().
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Definition at line 95 of file FragCatalogEntry.h.
References setProp().
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virtual |