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RDKit
Open-source cheminformatics and machine learning.
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Default atom invariants generator for Morgan fingerprint, generates ECFP-type invariants. More...
#include <MorganGenerator.h>
Public Member Functions | |
MorganAtomInvGenerator (const bool includeRingMembership=true) | |
Construct a new MorganAtomInvGenerator object. More... | |
std::vector< std::uint32_t > * | getAtomInvariants (const ROMol &mol) const |
get atom invariants from a molecule More... | |
std::string | infoString () const |
method that returns information about this /c AtomInvariantsGenerator and its arguments More... | |
MorganAtomInvGenerator * | clone () const |
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virtual | ~AtomInvariantsGenerator () |
Default atom invariants generator for Morgan fingerprint, generates ECFP-type invariants.
Definition at line 27 of file MorganGenerator.h.
RDKit::MorganFingerprint::MorganAtomInvGenerator::MorganAtomInvGenerator | ( | const bool | includeRingMembership = true | ) |
Construct a new MorganAtomInvGenerator object.
includeRingMembership | : if set, whether or not the atom is in a ring will be used in the invariant list. |
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virtual |
Implements RDKit::AtomInvariantsGenerator.
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virtual |
get atom invariants from a molecule
mol | molecule to generate the atom invariants for |
Implements RDKit::AtomInvariantsGenerator.
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virtual |
method that returns information about this /c AtomInvariantsGenerator and its arguments
Implements RDKit::AtomInvariantsGenerator.