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RDKit
Open-source cheminformatics and machine learning.
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Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs. More...
#include <MorganGenerator.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... | |
MorganAtomEnv (const std::uint32_t code, const unsigned int atomId, const unsigned int layer) | |
Construct a new MorganAtomEnv object. More... | |
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virtual | ~AtomEnvironment () |
Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs.
Definition at line 144 of file MorganGenerator.h.
RDKit::MorganFingerprint::MorganAtomEnv< OutputType >::MorganAtomEnv | ( | const std::uint32_t | code, |
const unsigned int | atomId, | ||
const unsigned int | layer | ||
) |
Construct a new MorganAtomEnv object.
code | bit id generated from this environment |
atomId | atom id of the atom at the center of this environment |
layer | radius of 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 >.