Chem.EState.Fingerprinter

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 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. | source code