Package rdkit :: Package Chem :: Package EState :: Module Fingerprinter
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Module Fingerprinter

source code

EState fingerprinting

Functions [hide private]
 
FingerprintMol(mol)
generates the EState fingerprints for the molecule
source code
Variables [hide private]
  __package__ = 'rdkit.Chem.EState'

Imports: numpy, EStateIndices, AtomTypes


Function Details [hide private]

FingerprintMol(mol)

source code 
generates the EState fingerprints for the molecule

Concept from the paper: Hall and Kier JCICS _35_ 1039-1045 (1995)

two numeric arrays are returned:
  The first (of ints) contains the number of times each possible atom type is hit
  The second (of floats) contains the sum of the EState indices for atoms of
    each type.