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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D

Fig. 7

Chemically equivalent atoms. Four molecules with chemically equivalent atoms (coloured backgrounds). a Molecular oxygen (VMH ID: o2). b Methyl phosphate where all three highlighted oxygen atoms are chemically equivalent through resonance. MWED, but not CLCA, can identify the highlighted atoms as being chemically equivalent. c 1-Amino-1,1-ethanedio. d 1,3-Diaminopropane (VMH ID: 13dampp), which shows that chemically equivalent atoms are not necessarily connected to a shared atom. CLCA, but not MWED, can identify the highlighted atoms as being chemically equivalent

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