#include <AtomPairGenerator.h>
Definition at line 22 of file AtomPairGenerator.h.
◆ AtomPairAtomInvGenerator()
RDKit::AtomPair::AtomPairAtomInvGenerator::AtomPairAtomInvGenerator |
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bool |
includeChirality = false , |
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bool |
topologicalTorsionCorrection = false |
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) |
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Construct a new AtomPairAtomInvGenerator object.
- Parameters
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includeChirality | toggles the inclusions of bits indicating R/S chirality |
topologicalTorsionCorrection | when set subtracts 2 from invariants returned, added so TopologicalTorsionGenerator can use this |
◆ clone()
◆ getAtomInvariants()
std::vector< std::uint32_t > * RDKit::AtomPair::AtomPairAtomInvGenerator::getAtomInvariants |
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const ROMol & |
mol | ) |
const |
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overridevirtual |
get atom invariants from a molecule
- Parameters
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mol | molecule to generate the atom invariants for |
- Returns
- std::vector<std::uint32_t> atom invariants generated for the given molecule
Implements RDKit::AtomInvariantsGenerator.
◆ infoString()
std::string RDKit::AtomPair::AtomPairAtomInvGenerator::infoString |
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| ) |
const |
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overridevirtual |
The documentation for this class was generated from the following file: