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Table 3 Comparison of advanced features

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

 

Equivalent atoms

Hydrogen atoms

Reaction centres

Maps all atoms

Maps R groups

Stereo-chemistry

Maps unbalanced reactions

RDT

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DREAM

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MWED

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CLCA

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ICMAP

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AutoMapper 5.0.1

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  1. \(^{\rm a}\) CLCA can only map hydrogen atoms for reactions with fully protonated molecules