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RDKit
Open-source cheminformatics and machine learning.
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Bond invariants generator for Morgan fingerprint. More...
#include <MorganGenerator.h>
Public Member Functions | |
MorganBondInvGenerator (const bool useBondTypes=true, const bool useChirality=false) | |
Construct a new MorganBondInvGenerator object. More... | |
std::vector< std::uint32_t > * | getBondInvariants (const ROMol &mol) const |
get bond invariants from a molecule More... | |
std::string | infoString () const |
method that returns information about this /c BondInvariantsGenerator and its arguments More... | |
MorganBondInvGenerator * | clone () const |
~MorganBondInvGenerator () | |
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virtual | ~BondInvariantsGenerator () |
Bond invariants generator for Morgan fingerprint.
Definition at line 76 of file MorganGenerator.h.
RDKit::MorganFingerprint::MorganBondInvGenerator::MorganBondInvGenerator | ( | const bool | useBondTypes = true , |
const bool | useChirality = false |
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Construct a new MorganBondInvGenerator object.
useBondTypes | : if set, bond types will be included as a part of the bond invariants |
useChirality | : if set, chirality information will be included as a part of the bond invariants |
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inline |
Definition at line 97 of file MorganGenerator.h.
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virtual |
Implements RDKit::BondInvariantsGenerator.
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virtual |
get bond invariants from a molecule
mol | molecule to generate the bond invariants for |
Implements RDKit::BondInvariantsGenerator.
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virtual |
method that returns information about this /c BondInvariantsGenerator and its arguments
Implements RDKit::BondInvariantsGenerator.