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RDKit
Open-source cheminformatics and machine learning.
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#include <RDKitFPGenerator.h>
Public Member Functions | |
std::vector< AtomEnvironment< OutputType > * > | getEnvironments (const ROMol &mol, FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *fromAtoms, const std::vector< std::uint32_t > *ignoreAtoms, int confId, const AdditionalOutput *additionalOutput, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, bool hashResults=false) const |
generate and return all atom-envorinments from a molecule More... | |
std::string | infoString () const |
method that returns information about this /c AtomEnvironmentGenerator and its arguments if any More... | |
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virtual | ~AtomEnvironmentGenerator () |
Definition at line 94 of file RDKitFPGenerator.h.
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virtual |
generate and return all atom-envorinments from a molecule
mol | molecule to generate the atom-environments from |
arguments | fingerprint type specific molecule independent arguments |
fromAtoms | atoms to be used during environment generation, usage of this parameter depends on the implementation of different fingerprint types |
ignoreAtoms | atoms to be ignored during environment generation, usage of this parameter depends on the implementation of different fingerprint types |
confId | which conformation to use during environment generation, needed for some fingerprint types |
additionalOutput | contains pointers for additional outputs of fingerprinting operation, usage depends on implementation of the fingerprint type |
atomInvariants | atom invariants to be used during environment generation, in some cases some of the hashing can be done during environment generation so it is also passed here |
bondInvariants | bond invariants to be used during environment generation, same as atomInvariants it might be needed |
hashResults | if set results will be ready to be modded |
Implements RDKit::AtomEnvironmentGenerator< OutputType >.
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virtual |
method that returns information about this /c AtomEnvironmentGenerator and its arguments if any
Implements RDKit::AtomEnvironmentGenerator< OutputType >.