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RDKit
Open-source cheminformatics and machine learning.
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#include <TopologicalTorsionGenerator.h>
Public Member Functions | |
OutputType | getBitId (FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const AdditionalOutput *additionalOutput, const bool hashResults=false) const |
calculates and returns the bit id to be set for this atom-environment More... | |
TopologicalTorsionAtomEnv (OutputType bitId) | |
Construct a new Topological Torsion Atom Env object. More... | |
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virtual | ~AtomEnvironment () |
Definition at line 52 of file TopologicalTorsionGenerator.h.
RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >::TopologicalTorsionAtomEnv | ( | OutputType | bitId | ) |
Construct a new Topological Torsion Atom Env object.
bitId | bitId generated for this environment |
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virtual |
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 >.