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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

Fig. 1

A depiction of how a chemical structure can change between InChI generation and InChI conversion. The original structure on the left was the hypothetical structure input to the InChI algorithm to generation the InChI string shown at the top of the figure. The conversion of the InChI string back to a visual form of the structure using Accelrys Draw resulted in changes including disconnection of the metal, changing the bonds and the ionization state of the halogen

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Journal of Cheminformatics

ISSN: 1758-2946

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