RDKit
Open-source cheminformatics and machine learning.
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#include <RDKitFPGenerator.h>
Public Member Functions | |
std::vector< std::uint32_t > * | getAtomInvariants (const ROMol &mol) const override |
get atom invariants from a molecule | |
std::string | infoString () const override |
method that returns information about this /c AtomInvariantsGenerator and its arguments | |
RDKitFPAtomInvGenerator * | clone () const override |
Public Member Functions inherited from RDKit::AtomInvariantsGenerator | |
virtual | ~AtomInvariantsGenerator () |
Definition at line 58 of file RDKitFPGenerator.h.
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overridevirtual |
Implements RDKit::AtomInvariantsGenerator.
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overridevirtual |
get atom invariants from a molecule
mol | molecule to generate the atom invariants for |
Implements RDKit::AtomInvariantsGenerator.
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overridevirtual |
method that returns information about this /c AtomInvariantsGenerator and its arguments
Implements RDKit::AtomInvariantsGenerator.