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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: Fast, efficient fragment-based coordinate generation for Open Babel

Fig. 1

An overview of fragment-based coordinate generation. An input molecule is given without 3D information (e.g. SMILES). The molecule is broken into fragments, which are retrieved from the fragment database. The coordinates of all atoms in a matched fragment are determined in one step, accelerating overall speed of coordinate generation. Fragments and non-fragment atoms are stitched together to generate the final structure

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