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RDKit
Open-source cheminformatics and machine learning.
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#include <TopologicalTorsionGenerator.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... | |
TopologicalTorsionArguments (const bool includeChirality, const uint32_t torsionAtomCount, const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize) | |
Construct a new Topological Torsion Arguments 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 uint32_t | d_torsionAtomCount |
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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 |
Definition at line 22 of file TopologicalTorsionGenerator.h.
RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::TopologicalTorsionArguments | ( | const bool | includeChirality, |
const uint32_t | torsionAtomCount, | ||
const bool | countSimulation, | ||
const std::vector< std::uint32_t > | countBounds, | ||
const std::uint32_t | fpSize | ||
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Construct a new Topological Torsion Arguments object.
includeChirality | if set, chirality will be used in sparse result |
torsionAtomCount | the number of atoms to include in the "torsions" |
useCountSimulation | if set, use count simulation while generating the fingerprint |
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 uint32_t RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::d_torsionAtomCount |
Definition at line 26 of file TopologicalTorsionGenerator.h.
const bool RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::df_includeChirality |
Definition at line 25 of file TopologicalTorsionGenerator.h.