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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions

Fig. 5

Cross-checking of the two chemical descriptions extracted from the same CML file corresponding to the COD entry 2239455 (differences discussed in Section S1.7 of Additional file 1). Two molecular entities are identified both from the chemical name (by OPSIN) and from the coordinates (by Open Babel). Canonical representations (“keys”) are then generated for unmodified molecular graphs, with identical representations marked with the same color in the figure. Molecular entities with matching keys are then removed and combinations of simplifications are applied until the keys of remaining molecular entities become identical (unsuccessful combinations of simplifications are not shown here for brevity)

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