rdkit.Chem.EState.Fingerprinter

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

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.