RDKit
Open-source cheminformatics and machine learning.
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class that holds atom-environment data needed for atom-pair fingerprint generation More...
#include <AtomPairGenerator.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 |
AtomPairAtomEnv (const unsigned int atomIdFirst, const unsigned int atomIdSecond, const unsigned int distance) | |
construct a new AtomPairAtomEnv object | |
Public Member Functions inherited from RDKit::AtomEnvironment< OutputType > | |
virtual | ~AtomEnvironment () |
class that holds atom-environment data needed for atom-pair fingerprint generation
Definition at line 93 of file AtomPairGenerator.h.
RDKit::AtomPair::AtomPairAtomEnv< OutputType >::AtomPairAtomEnv | ( | const unsigned int | atomIdFirst, |
const unsigned int | atomIdSecond, | ||
const unsigned int | distance | ||
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construct a new AtomPairAtomEnv object
atomIdFirst | id of the first atom of the atom-pair |
atomIdSecond | id of the second atom of the atom-pair |
distance | distance between the atoms |
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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 >.