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RDKit
Open-source cheminformatics and machine learning.
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Class for holding Morgan fingerprint specific arguments. More...
#include <MorganGenerator.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... | |
MorganArguments (const unsigned int radius, const bool countSimulation=false, const bool includeChirality=false, const bool onlyNonzeroInvariants=false, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048) | |
Construct a new MorganArguments 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_onlyNonzeroInvariants |
const unsigned int | d_radius |
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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 for holding Morgan fingerprint specific arguments.
Definition at line 105 of file MorganGenerator.h.
RDKit::MorganFingerprint::MorganArguments< OutputType >::MorganArguments | ( | const unsigned int | radius, |
const bool | countSimulation = false , |
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const bool | includeChirality = false , |
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const bool | onlyNonzeroInvariants = false , |
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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 MorganArguments object.
radius | the number of iterations to grow the fingerprint |
countSimulation | if set, use count simulation while generating the fingerprint |
includeChirality | if set, chirality information will be added to the generated bit id, independently from bond invariants |
onlyNonzeroInvariants | if set, bits will only be set from atoms that have a nonzero invariant |
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::MorganFingerprint::MorganArguments< OutputType >::d_radius |
Definition at line 110 of file MorganGenerator.h.
const bool RDKit::MorganFingerprint::MorganArguments< OutputType >::df_includeChirality |
Definition at line 108 of file MorganGenerator.h.
const bool RDKit::MorganFingerprint::MorganArguments< OutputType >::df_onlyNonzeroInvariants |
Definition at line 109 of file MorganGenerator.h.