rdkit.Chem.EState.Fingerprinter module

EState fingerprinting

rdkit.Chem.EState.Fingerprinter.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.