RDKit
Open-source cheminformatics and machine learning.
RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator Class Reference

Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator:
RDKit::AtomInvariantsGenerator

Public Member Functions

 MorganFeatureAtomInvGenerator (std::vector< const ROMol *> *patterns=nullptr)
 Construct a new MorganFeatureAtomInvGenerator object. More...
 
std::vector< std::uint32_t > * getAtomInvariants (const ROMol &mol) const
 get atom invariants from a molecule More...
 
std::string infoString () const
 method that returns information about this /c AtomInvariantsGenerator and its arguments More...
 
MorganFeatureAtomInvGeneratorclone () const
 
- Public Member Functions inherited from RDKit::AtomInvariantsGenerator
virtual ~AtomInvariantsGenerator ()
 

Detailed Description

Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants.

Definition at line 51 of file MorganGenerator.h.

Constructor & Destructor Documentation

◆ MorganFeatureAtomInvGenerator()

RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator::MorganFeatureAtomInvGenerator ( std::vector< const ROMol *> *  patterns = nullptr)

Construct a new MorganFeatureAtomInvGenerator object.

Parameters
patterns: if provided should contain the queries used to assign atom-types. if not provided, feature definitions adapted from reference: Gobbi and Poppinger, Biotech. Bioeng. 61 47-54 (1998) will be used for Donor, Acceptor, Aromatic, Halogen, Basic, Acidic.

Member Function Documentation

◆ clone()

MorganFeatureAtomInvGenerator* RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator::clone ( ) const
virtual

◆ getAtomInvariants()

std::vector<std::uint32_t>* RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator::getAtomInvariants ( const ROMol mol) const
virtual

get atom invariants from a molecule

Parameters
molmolecule to generate the atom invariants for
Returns
std::vector<std::uint32_t> atom invariants generated for the given molecule

Implements RDKit::AtomInvariantsGenerator.

◆ infoString()

std::string RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator::infoString ( ) const
virtual

method that returns information about this /c AtomInvariantsGenerator and its arguments

Returns
std::string information string

Implements RDKit::AtomInvariantsGenerator.


The documentation for this class was generated from the following file: