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RDKit
Open-source cheminformatics and machine learning.
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abstract base class for atom invariants generators More...
#include <FingerprintGenerator.h>
Public Member Functions | |
virtual std::vector< std::uint32_t > * | getAtomInvariants (const ROMol &mol) const =0 |
get atom invariants from a molecule More... | |
virtual std::string | infoString () const =0 |
method that returns information about this /c AtomInvariantsGenerator and its arguments More... | |
virtual | ~AtomInvariantsGenerator () |
virtual AtomInvariantsGenerator * | clone () const =0 |
abstract base class for atom invariants generators
Definition at line 175 of file FingerprintGenerator.h.
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inlinevirtual |
Definition at line 197 of file FingerprintGenerator.h.
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pure virtual |
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pure virtual |
get atom invariants from a molecule
mol | molecule to generate the atom invariants for |
Implemented in RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator, RDKit::RDKitFP::RDKitFPAtomInvGenerator, RDKit::MorganFingerprint::MorganAtomInvGenerator, and RDKit::AtomPair::AtomPairAtomInvGenerator.
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pure virtual |
method that returns information about this /c AtomInvariantsGenerator and its arguments
Implemented in RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator, RDKit::RDKitFP::RDKitFPAtomInvGenerator, RDKit::MorganFingerprint::MorganAtomInvGenerator, and RDKit::AtomPair::AtomPairAtomInvGenerator.