Figure 1
A diagram shows four ways to represent a chemical structure: (a) Fingerprints (M A C C S F P) as a list of binary strings next to a Molecular Formula structure; (b) S M I L E S as the text C C C C (N) equals O; (c) Graph as a node-edge diagram; and (d) Hierarchical Graph as a multi-level node-edge diagram.

Representations of molecules. (a) Fingerprints calculated as MACCSFP by rdkit [18] in binary. (b) The SMILES. (c) The graph. (d) The proposed hierarchical graph representation, where molecules can be characterized by a set of motifs. Each motif may correspond to a certain type of local substructures and functions.

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