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RDKit
Open-source cheminformatics and machine learning.
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struct that makes calling the fingerprint generation functions easier More...
#include <FingerprintGenerator.h>
Public Member Functions | |
FingerprintFuncArguments ()=default | |
FingerprintFuncArguments (const std::vector< std::uint32_t > *fromAtoms_arg, const std::vector< std::uint32_t > *ignoreAtoms_arg, int confId_arg, AdditionalOutput *additionalOutput_arg, const std::vector< std::uint32_t > *customAtomInvariants_arg, const std::vector< std::uint32_t > *customBondInvariants_arg) | |
Public Attributes | |
const std::vector< std::uint32_t > * | fromAtoms = nullptr |
const std::vector< std::uint32_t > * | ignoreAtoms = nullptr |
int | confId = -1 |
AdditionalOutput * | additionalOutput = nullptr |
const std::vector< std::uint32_t > * | customAtomInvariants = nullptr |
const std::vector< std::uint32_t > * | customBondInvariants = nullptr |
struct that makes calling the fingerprint generation functions easier
FingerprintFuncArguments doesn't own any of the pointers it stores.
Definition at line 272 of file FingerprintGenerator.h.
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default |
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inline |
Definition at line 280 of file FingerprintGenerator.h.
AdditionalOutput* RDKit::FingerprintFuncArguments::additionalOutput = nullptr |
Definition at line 276 of file FingerprintGenerator.h.
int RDKit::FingerprintFuncArguments::confId = -1 |
Definition at line 275 of file FingerprintGenerator.h.
const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::customAtomInvariants = nullptr |
Definition at line 277 of file FingerprintGenerator.h.
const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::customBondInvariants = nullptr |
Definition at line 278 of file FingerprintGenerator.h.
const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::fromAtoms = nullptr |
Definition at line 273 of file FingerprintGenerator.h.
const std::vector<std::uint32_t>* RDKit::FingerprintFuncArguments::ignoreAtoms = nullptr |
Definition at line 274 of file FingerprintGenerator.h.