RDKit
Open-source cheminformatics and machine learning.
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#include <TopologicalTorsionGenerator.h>
Public Member Functions | |
OutputType | getBitId (FingerprintArguments *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, AdditionalOutput *additionalOutput, const bool hashResults=false, const std::uint64_t fpSize=0) const override |
calculates and returns the bit id to be set for this atom-environment | |
void | updateAdditionalOutput (AdditionalOutput *output, size_t bitId) const override |
TopologicalTorsionAtomEnv (OutputType bitId, INT_VECT atomPath) | |
Construct a new Topological Torsion Atom Env object. | |
Public Member Functions inherited from RDKit::AtomEnvironment< OutputType > | |
virtual | ~AtomEnvironment () |
Definition at line 49 of file TopologicalTorsionGenerator.h.
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inline |
Construct a new Topological Torsion Atom Env object.
bitId | bitId generated for this environment |
Definition at line 70 of file TopologicalTorsionGenerator.h.
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overridevirtual |
calculates and returns the bit id to be set for this atom-environment
arguments | Fingerprinting type specific molecule independent arguments |
atomInvariants | Atom-invariants to be used during hashing |
bondInvariants | Bond-invariants to be used during hashing |
hashResults | if set results will be ready to be modded |
Implements RDKit::AtomEnvironment< OutputType >.
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overridevirtual |
Implements RDKit::AtomEnvironment< OutputType >.