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RDKit
Open-source cheminformatics and machine learning.
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#include <SubstructLibrary.h>
Public Member Functions | |
KeyFromPropHolder (const std::string &propname="_Name") | |
std::string & | getPropName () |
const std::string & | getPropName () const |
std::vector< std::string > & | getKeys () |
const std::vector< std::string > & | getKeys () const |
unsigned int | addMol (const ROMol &m) override |
Add a key to the database getting it from the molecule. More... | |
unsigned int | addKey (const std::string &key) override |
const std::string & | getKey (unsigned int idx) const override |
std::vector< std::string > | getKeys (const std::vector< unsigned int > &indices) const override |
unsigned int | size () const override |
Get the current keeyholder size. More... | |
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virtual | ~KeyHolderBase () |
virtual unsigned int | addMol (const ROMol &m)=0 |
Add a key to the database getting it from the molecule. More... | |
virtual unsigned int | addKey (const std::string &)=0 |
virtual const std::string & | getKey (unsigned int) const =0 |
virtual std::vector< std::string > | getKeys (const std::vector< unsigned int > &indices) const =0 |
virtual unsigned int | size () const =0 |
Get the current keeyholder size. More... | |
Definition at line 373 of file SubstructLibrary.h.
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inline |
Definition at line 379 of file SubstructLibrary.h.
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inlineoverridevirtual |
Add a key to the database, this needs to be in the same order as the molecule, no validation is done
Implements RDKit::KeyHolderBase.
Definition at line 402 of file SubstructLibrary.h.
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inlineoverridevirtual |
Add a key to the database getting it from the molecule.
Implements RDKit::KeyHolderBase.
Definition at line 388 of file SubstructLibrary.h.
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inlineoverridevirtual |
Implements RDKit::KeyHolderBase.
Definition at line 407 of file SubstructLibrary.h.
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inline |
Definition at line 385 of file SubstructLibrary.h.
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inline |
Definition at line 386 of file SubstructLibrary.h.
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inlineoverridevirtual |
Implements RDKit::KeyHolderBase.
Definition at line 414 of file SubstructLibrary.h.
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inline |
Definition at line 382 of file SubstructLibrary.h.
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inline |
Definition at line 383 of file SubstructLibrary.h.
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inlineoverridevirtual |
Get the current keeyholder size.
Implements RDKit::KeyHolderBase.
Definition at line 421 of file SubstructLibrary.h.