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Figure 1 | Journal of Cheminformatics

Figure 1

From: Open Babel: An open chemical toolbox

Figure 1

Interconversion of 0D, 2D and 3D structures. The structures shown are of sertraline, a selective serotonin reuptake inhibitor (SSRI) used in the treatment of depression. A SMILES string for sertraline is shown at the top; this can be considered a 0D structure (only connectivity and stereochemical information). From this, Open Babel can generate a 2D structure (bottom left, depicted by Open Babel) or a 3D structure (bottom right, depicted by Avogadro), and all of these can be interconverted.

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