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RDKit
Open-source cheminformatics and machine learning.
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a linear Catalog (analogous to an std::vector) More...
#include <Catalog.h>
Public Member Functions | |
| std::string | Serialize () |
| unsigned int | addEntry (entryType *entry, bool updateFPLength=true) |
| adds an entry to the catalog More... | |
| const entryType * | getEntryWithIdx (unsigned int idx) const |
| returns a particular entry in the Catalog More... | |
Public Member Functions inherited from RDCatalog::Catalog< entryType, orderType > | |
| Catalog () | |
| virtual | ~Catalog () |
| virtual std::string | Serialize () const=0 |
| return a serialized form of the Catalog as an std::string More... | |
| virtual unsigned int | getNumEntries () const=0 |
| returns the number of entries More... | |
| unsigned int | getFPLength () const |
| returns the length of our fingerprint More... | |
| void | setFPLength (unsigned int val) |
| sets our fingerprint length More... | |
| virtual void | setCatalogParams (orderType *params) |
sets our parameters by copying the params argument More... | |
| const orderType * | getCatalogParams () const |
| returns a pointer to our parameters More... | |
Additional Inherited Members | |
Public Types inherited from RDCatalog::Catalog< entryType, orderType > | |
| typedef entryType | entryType_t |
| typedef orderType | paramType_t |
Protected Attributes inherited from RDCatalog::Catalog< entryType, orderType > | |
| unsigned int | d_fpLength |
| the length of our fingerprint More... | |
| orderType * | dp_cParams |
| our params object More... | |
a linear Catalog (analogous to an std::vector)
Here there is no particular hierarchy, simply a collection of entries.
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virtual |
adds an entry to the catalog
| entry | the entry to be added |
| updateFPLength | (optional) if this is true, our internal fingerprint length will also be updated. |
Implements RDCatalog::Catalog< entryType, orderType >.
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virtual |
returns a particular entry in the Catalog
Implements RDCatalog::Catalog< entryType, orderType >.
| std::string RDCatalog::LinearCatalog< entryType, orderType >::Serialize | ( | ) |