RDKit
Open-source cheminformatics and machine learning.
RDKit::ReducedGraphs Namespace Reference

Functions

ROMolgenerateMolExtendedReducedGraph (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0)
 Generates a reduced graph representation of a molecule. More...
 
RDNumeric::DoubleVectorgenerateErGFingerprintForReducedGraph (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0, double fuzzIncrement=0.3, unsigned int minPath=1, unsigned int maxPath=15)
 Generates a ErG fingerprint vector for a molecule that's already a. More...
 
RDNumeric::DoubleVectorgetErGFingerprint (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=0, double fuzzIncrement=0.3, unsigned int minPath=1, unsigned int maxPath=15)
 Generates a ErG fingerprint vector for a molecule. More...
 

Function Documentation

RDNumeric::DoubleVector* RDKit::ReducedGraphs::generateErGFingerprintForReducedGraph ( const ROMol mol,
std::vector< boost::dynamic_bitset<> > *  atomTypes = 0,
double  fuzzIncrement = 0.3,
unsigned int  minPath = 1,
unsigned int  maxPath = 15 
)

Generates a ErG fingerprint vector for a molecule that's already a.

Parameters
molthe molecule to be fingerprinted
atomTypes[optional] contains bit vectors indicating whether each atom in the molecule matches each type.
fuzzIncrementamount to be added to neighboring bins
minPathminimum distance (in bonds) to be considered
maxPathmaximum distance (in bonds) to be considered
Returns
the fingerprint, as a DoubleVector

Notes:

  • the caller is responsible for deleteing the result
ROMol* RDKit::ReducedGraphs::generateMolExtendedReducedGraph ( const ROMol mol,
std::vector< boost::dynamic_bitset<> > *  atomTypes = 0 
)

Generates a reduced graph representation of a molecule.

Parameters
molthe molecule to be fingerprinted
Returns
a new molecule

Notes:

  • the caller is responsible for deleteing the result
RDNumeric::DoubleVector* RDKit::ReducedGraphs::getErGFingerprint ( const ROMol mol,
std::vector< boost::dynamic_bitset<> > *  atomTypes = 0,
double  fuzzIncrement = 0.3,
unsigned int  minPath = 1,
unsigned int  maxPath = 15 
)

Generates a ErG fingerprint vector for a molecule.

Parameters
molthe molecule to be fingerprinted
atomTypes[optional] contains bit vectors indicating whether each atom in the molecule matches each type.
fuzzIncrementamount to be added to neighboring bins
minPathminimum distance (in bonds) to be considered
maxPathmaximum distance (in bonds) to be considered
Returns
the fingerprint, as a DoubleVector

Notes:

  • the caller is responsible for deleteing the result