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RDKit
Open-source cheminformatics and machine learning.
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class that holds atom-pair fingerprint specific arguments More...
#include <AtomPairGenerator.h>
Public Member Functions | |
OutputType | getResultSize () const |
Returns the size of the fingerprint based on arguments. More... | |
std::string | infoString () const |
method that returns information string about the fingerprint specific argument set and the arguments themselves More... | |
AtomPairArguments (const bool countSimulation=true, const bool includeChirality=false, const bool use2D=true, const unsigned int minDistance=1, const unsigned int maxDistance=(maxPathLen - 1), const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048) | |
construct a new AtomPairArguments object More... | |
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FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1) | |
std::string | commonArgumentsString () const |
method that returns information string about common fingerprinting arguments' values More... | |
virtual | ~FingerprintArguments () |
Public Attributes | |
const bool | df_includeChirality |
const bool | df_use2D |
const unsigned int | d_minDistance |
const unsigned int | d_maxDistance |
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const bool | d_countSimulation |
const std::vector< std::uint32_t > | d_countBounds |
const std::uint32_t | d_fpSize |
const std::uint32_t | d_numBitsPerFeature |
class that holds atom-pair fingerprint specific arguments
Definition at line 50 of file AtomPairGenerator.h.
RDKit::AtomPair::AtomPairArguments< OutputType >::AtomPairArguments | ( | const bool | countSimulation = true , |
const bool | includeChirality = false , |
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const bool | use2D = true , |
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const unsigned int | minDistance = 1 , |
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const unsigned int | maxDistance = (maxPathLen - 1) , |
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const std::vector< std::uint32_t > | countBounds = {1, 2, 4, 8} , |
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const std::uint32_t | fpSize = 2048 |
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construct a new AtomPairArguments object
countSimulation | if set, use count simulation while generating the fingerprint |
includeChirality | if set, chirality will be used in the atom invariants, this is ignored if atomInvariantsGenerator is present for the /c FingerprintGenerator that uses this |
use2D | if set, the 2D (topological) distance matrix will be used |
minDistance | minimum distance between atoms to be considered in a pair, default is 1 bond |
maxDistance | maximum distance between atoms to be considered in a pair, default is maxPathLen-1 bonds |
countBounds | boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot |
fpSize | size of the generated fingerprint, does not affect the sparse versions |
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virtual |
Returns the size of the fingerprint based on arguments.
Implements RDKit::FingerprintArguments< OutputType >.
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virtual |
method that returns information string about the fingerprint specific argument set and the arguments themselves
Implements RDKit::FingerprintArguments< OutputType >.
const unsigned int RDKit::AtomPair::AtomPairArguments< OutputType >::d_maxDistance |
Definition at line 56 of file AtomPairGenerator.h.
const unsigned int RDKit::AtomPair::AtomPairArguments< OutputType >::d_minDistance |
Definition at line 55 of file AtomPairGenerator.h.
const bool RDKit::AtomPair::AtomPairArguments< OutputType >::df_includeChirality |
Definition at line 53 of file AtomPairGenerator.h.
const bool RDKit::AtomPair::AtomPairArguments< OutputType >::df_use2D |
Definition at line 54 of file AtomPairGenerator.h.