Fig 1.
Overlapping substructures of caffeine.
Two substructures of a caffeine molecule are given, (A) and (B). The overlap of these substructures is highlighted in green in the caffeine structure (C).
Fig 2.
Breadth-first search generation.
Molecular structure generation is explained step by step. Starting from a set of atoms, bonds are added between atom pairs until reaching saturated structures.
Fig 3.
Graph representation of the serotonin molecule.
(A) Molecular structure of serotonin. (B) Graph representation of the molecule.
Table 1.
Permutation of set of integers.
Fig 4.
(A) The initial labelling of 2,4-Dimethyl-2-pentene. (B) and (C) are symmetries of the same molecule with different labels.
Table 2.
List of Available structure generators.