Fig. 3
From: Automatic mapping of atoms across both simple and complex chemical reactions
Algorithm scheme. a A diagram illustrating the algorithm with (left arm of the flowchart) and without (right arm) the use of heuristics. Both paths are processed simultaneously—in the end, the scores are compared and a lower-scoring solution is selected. The purpose of additionally performing the search without heuristics is that the best solution it produces (with some score S, communicated from the right to the left branches; dotted arrow) allows rapid rejection of any other with-heuristics solutions for which the score is above S. This allows the algorithm to significantly limit the search space and yield results faster. b A scheme of the mapping procedure, in which two iterative processes are involved: iteration for smaller neighborhoods and iteration over bonds—see main text for details
