Chemical Data Processing Library Python API - Version 1.1.1
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The functor for the generation of ECFP atom identifiers. More...
Public Member Functions | |
None | __init__ (int flags=3166) |
Constructs the atom identifier functor object for the specified set of atomic properties. More... | |
int | __call__ (Chem.Atom atom, Chem.MolecularGraph molgraph) |
Generates an identifier for the argument atom. More... | |
The functor for the generation of ECFP atom identifiers.
None CDPL.Descr.CircularFingerprintGenerator.DefAtomIdentifierFunctor.__init__ | ( | int | flags = 3166 | ) |
Constructs the atom identifier functor object for the specified set of atomic properties.
The flags argument is an OR combination of the constants defined in namespace Chem.AtomPropertyFlag.
Supported property flags are:
flags | Specifies the set of considered atomic properties. |
int CDPL.Descr.CircularFingerprintGenerator.DefAtomIdentifierFunctor.__call__ | ( | Chem.Atom | atom, |
Chem.MolecularGraph | molgraph | ||
) |
Generates an identifier for the argument atom.
The generated identifier depends on the set of considered atomic properties that has been specified in the constructor.
atom | The atom for which to generate the identifier. |
molgraph | The parent molecular graph of the atom. |