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A critical evaluation of automatic atom mapping algorithms and tools

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Academic year: 2020

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Figure 2 : Reaction catalysed by serine-pyruvate aminotransferase (EC 2.6.1.51). It replaces an oxy- oxy-gen, from pyruvate (C 5 ), by an amino group, from L-serine (NH 3 + 11 ), to form L-alanine and hydroxy-pyruvate molecules.
Figure 4 : Molecular representation of two glucopyranose isomers D and L. Both molecules have optical activity due to its capacity of diverting the plane of polarised light to the left (L) and to the right (D)
Figure 6 : Molecular representation of D-glucose. SMILES: C(C 1 C(C(C(C(O 1 )O)O)O)O)O
Figure 9 : Fragment assembly-based approach. A – Fragmentation of the reaction molecules (identi- (identi-fied by the double traces across bonds)
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