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Figure 2
Types of input to a dictionary generator, illustrated using a hypothetical example molecule, chimerin1. Chimerin1 may be described using a two-dimensional sketch (a), as a SMILES string of different types (b, c) or as a set of coordinates, illustrated here in PDB format both without (d) and with (e) CONECT records. Restraint types are illustrated in (a): a bond-length restraint between two atoms (i), a bond-angle restraint between three bonded atoms (ii), a dihedral restraint relating four atoms (iii), a chiral restraint (iv) and a planar restraint (v). (a)–(c) were prepared using ChemBioDraw Ultra 14.0 (PerkinElmer) and (d) and (e) using ACEDRG (Long et al., 2017BB60) to generate coordinates and CCP4mg (McNicholas et al., 2011BB31) for rendering.

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ISSN: 2059-7983
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