RDKit
Open-source cheminformatics and machine learning.
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#include <MACCSGenerator.h>
Public Member Functions | |
OutputType | getResultSize () const override |
std::string | infoString () const override |
method that returns information string about the fingerprint specific argument set and the arguments themselves | |
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. | |
std::string | infoString () const override |
method that returns information string about the fingerprint specific argument set and the arguments themselves | |
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. | |
Public Member Functions inherited from RDKit::FingerprintArguments< OutputType > | |
FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1, bool includeChirality=false) | |
std::string | commonArgumentsString () const |
method that returns information string about common fingerprinting arguments' values | |
virtual | ~FingerprintArguments () |
Public Member Functions inherited from RDKit::FingerprintArguments | |
FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1, bool includeChirality=false) | |
std::string | commonArgumentsString () const |
method that returns information string about common fingerprinting arguments' values | |
virtual | ~FingerprintArguments () |
Public Attributes | |
const bool | df_includeChirality |
const uint32_t | d_torsionAtomCount |
uint32_t | d_torsionAtomCount = 4 |
bool | df_onlyShortestPaths = false |
Public Attributes inherited from RDKit::FingerprintArguments< OutputType > | |
bool | df_countSimulation |
bool | df_includeChirality |
std::vector< std::uint32_t > | d_countBounds |
std::uint32_t | d_fpSize |
std::uint32_t | d_numBitsPerFeature |
Public Attributes inherited from RDKit::FingerprintArguments | |
bool | df_countSimulation |
bool | df_includeChirality |
std::vector< std::uint32_t > | d_countBounds |
std::uint32_t | d_fpSize |
std::uint32_t | d_numBitsPerFeature |
Definition at line 22 of file MACCSGenerator.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 | ||
) |
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 |
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 | ||
) |
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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override |
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overridevirtual |
method that returns information string about the fingerprint specific argument set and the arguments themselves
Implements RDKit::FingerprintArguments< OutputType >.
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overridevirtual |
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 MACCSGenerator.h.
uint32_t RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::d_torsionAtomCount = 4 |
Definition at line 24 of file TopologicalTorsionGenerator.h.
const bool RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::df_includeChirality |
Definition at line 25 of file MACCSGenerator.h.
bool RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::df_onlyShortestPaths = false |
Definition at line 25 of file TopologicalTorsionGenerator.h.