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Figure 8 | Journal of Cheminformatics

Figure 8

From: Building an R&D chemical registration system

Figure 8

Example of a standardization of the structure in the interface of the registration system of our company. The nitrile group is drawn linearly and the acid group is put in the neutral form (Molecule Data). The output of the normalization script (Normalized Molecule) is presented to the user, who can accept the changes prior the submission of the molecule. Salt can be selected at the Substance Data level.

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