RDKit
Open-source cheminformatics and machine learning.
|
Class that generates atom environments for Morgan fingerprint. More...
#include <MorganGenerator.h>
Public Member Functions | |
std::vector< AtomEnvironment< OutputType > * > | getEnvironments (const ROMol &mol, FingerprintArguments *arguments, const std::vector< std::uint32_t > *fromAtoms, const std::vector< std::uint32_t > *ignoreAtoms, const int confId, const AdditionalOutput *additionalOutput, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const bool hashResults=false) const override |
generate and return all atom-envorinments from a molecule | |
std::string | infoString () const override |
method that returns information about this /c AtomEnvironmentGenerator and its arguments if any | |
OutputType | getResultSize () const override |
Returns the size of the fingerprint based on arguments. | |
Public Member Functions inherited from RDKit::AtomEnvironmentGenerator< OutputType > | |
virtual | ~AtomEnvironmentGenerator () |
Additional Inherited Members | |
Public Attributes inherited from RDKit::AtomEnvironmentGenerator< OutputType > | |
const FingerprintArguments * | dp_fingerprintArguments |
Class that generates atom environments for Morgan fingerprint.
Definition at line 189 of file MorganGenerator.h.
|
overridevirtual |
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 >.
|
overridevirtual |
Returns the size of the fingerprint based on arguments.
Implements RDKit::AtomEnvironmentGenerator< OutputType >.
|
overridevirtual |
method that returns information about this /c AtomEnvironmentGenerator and its arguments if any
Implements RDKit::AtomEnvironmentGenerator< OutputType >.