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RDKit
Open-source cheminformatics and machine learning.
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#include <FilterCatalog.h>
Public Types | |
enum | FilterCatalogs { PAINS_A = (1u << 1), PAINS_B = (1u << 2), PAINS_C = (1u << 3), PAINS = PAINS_A | PAINS_B | PAINS_C, BRENK = (1u << 4), NIH = (1u << 5), ZINC = (1u << 6), ALL = PAINS | BRENK | NIH | ZINC } |
Public Member Functions | |
FilterCatalogParams () | |
FilterCatalogParams (FilterCatalogs catalogs) | |
FilterCatalogParams (const FilterCatalogParams &other) | |
virtual | ~FilterCatalogParams () |
virtual bool | addCatalog (FilterCatalogs catalogs) |
Adds an existing FilterCatalog specification to be used in the. More... | |
const std::vector< FilterCatalogs > & | getCatalogs () const |
Returns the existing list of FilterCatalogs to be used. More... | |
virtual void | fillCatalog (FilterCatalog &catalog) |
Fill a catalog with the appropriate entries. 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 | ~CatalogParams ()=0 |
std::string | getTypeStr () const |
returns our type string More... | |
void | setTypeStr (const std::string &typeStr) |
sets our type string More... | |
Additional Inherited Members | |
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std::string | d_typeStr |
our type string More... | |
Definition at line 41 of file FilterCatalog.h.
Enumerator | |
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PAINS_A | |
PAINS_B | |
PAINS_C | |
PAINS | |
BRENK | |
NIH | |
ZINC | |
ALL |
Definition at line 43 of file FilterCatalog.h.
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inline |
Definition at line 56 of file FilterCatalog.h.
References RDCatalog::CatalogParams::setTypeStr().
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Definition at line 60 of file FilterCatalog.h.
References addCatalog(), and RDCatalog::CatalogParams::setTypeStr().
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Definition at line 65 of file FilterCatalog.h.
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inlinevirtual |
Definition at line 68 of file FilterCatalog.h.
References addCatalog().
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virtual |
Adds an existing FilterCatalog specification to be used in the.
Specifies an existing filter catalog to be used.
catalogs | One of the enumerated known FilterCatalogs |
Referenced by FilterCatalogParams(), and ~FilterCatalogParams().
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virtual |
Fill a catalog with the appropriate entries.
Referenced by getCatalogs().
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inline |
Returns the existing list of FilterCatalogs to be used.
Definition at line 83 of file FilterCatalog.h.
References fillCatalog(), initFromStream(), initFromString(), RDUNUSED_PARAM, Serialize(), and toStream().
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virtual |
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virtual |
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virtual |
returns a string with a serialized (pickled) representation
Implements RDCatalog::CatalogParams.
Referenced by RDKit::FilterCatalog::FilterCatalog(), and getCatalogs().
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virtual |