RDKit
Open-source cheminformatics and machine learning.
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Abstract base class that holds molecule independent arguments that are common amongst all fingerprint types and classes inherited from this would hold fingerprint type specific arguments. More...
#include <FingerprintGenerator.h>
Public Member Functions | |
FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1, bool includeChirality=false) | |
virtual std::string | infoString () const =0 |
method that returns information string about the fingerprint specific argument set and the arguments themselves | |
std::string | commonArgumentsString () const |
method that returns information string about common fingerprinting arguments' values | |
virtual | ~FingerprintArguments () |
FingerprintArguments ()=default | |
Public Attributes | |
bool | df_countSimulation = false |
bool | df_includeChirality = false |
std::vector< std::uint32_t > | d_countBounds |
std::uint32_t | d_fpSize = 2048 |
std::uint32_t | d_numBitsPerFeature = 1 |
Abstract base class that holds molecule independent arguments that are common amongst all fingerprint types and classes inherited from this would hold fingerprint type specific arguments.
Definition at line 79 of file FingerprintGenerator.h.
RDKit::FingerprintArguments::FingerprintArguments | ( | bool | countSimulation, |
const std::vector< std::uint32_t > | countBounds, | ||
std::uint32_t | fpSize, | ||
std::uint32_t | numBitsPerFeature = 1 , |
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bool | includeChirality = false |
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) |
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inlinevirtual |
Definition at line 108 of file FingerprintGenerator.h.
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default |
std::string RDKit::FingerprintArguments::commonArgumentsString | ( | ) | const |
method that returns information string about common fingerprinting arguments' values
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pure virtual |
method that returns information string about the fingerprint specific argument set and the arguments themselves
Implemented in RDKit::AtomPair::AtomPairArguments, RDKit::MorganFingerprint::MorganArguments, RDKit::RDKitFP::RDKitFPArguments, and RDKit::TopologicalTorsion::TopologicalTorsionArguments.
std::vector<std::uint32_t> RDKit::FingerprintArguments::d_countBounds |
Definition at line 88 of file FingerprintGenerator.h.
std::uint32_t RDKit::FingerprintArguments::d_fpSize = 2048 |
Definition at line 89 of file FingerprintGenerator.h.
std::uint32_t RDKit::FingerprintArguments::d_numBitsPerFeature = 1 |
Definition at line 90 of file FingerprintGenerator.h.
Definition at line 86 of file FingerprintGenerator.h.
Definition at line 87 of file FingerprintGenerator.h.