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ChemAxon LLC
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Image Search Results
Journal: Journal of Cheminformatics
Article Title: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D
doi: 10.1186/s13321-017-0223-1
Figure Lengend Snippet: Atom mapping predictions for the enolase reaction. All six compared algorithms returned an accurate atom mapping but included different types of additional information. CLCA and MWED identify equivalent atoms in the reactants ( blue ). DREAM and AutoMapper map hydrogen atoms ( yellow ). RDT, CLCA, ICMAP and MWED all identify reaction centres ( green ). Unlike the other three algorithms, MWED does not identify reaction centres by adding information to the bonds that break and form. Instead, it assigns different colours to the molecular substructures (moieties) that break apart or bind together. The atom mapped reactions are visualised with MarvinView (ChemAxon, Budapest, Hungary), which accepts the RXN and SMILES formats as input
Article Snippet: Six academic and commercially available atom mapping algorithms were included in our evaluation Reaction Decoder Tool (RDT, [ ]), Determination of Reaction Mechanisms (DREAM, [ ]),
Techniques:
Journal: Journal of Cheminformatics
Article Title: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D
doi: 10.1186/s13321-017-0223-1
Figure Lengend Snippet: Number of evaluated reactions per algorithm
Article Snippet: Six academic and commercially available atom mapping algorithms were included in our evaluation Reaction Decoder Tool (RDT, [ ]), Determination of Reaction Mechanisms (DREAM, [ ]),
Techniques:
Journal: Journal of Cheminformatics
Article Title: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D
doi: 10.1186/s13321-017-0223-1
Figure Lengend Snippet: Comparison of technical features
Article Snippet: Six academic and commercially available atom mapping algorithms were included in our evaluation Reaction Decoder Tool (RDT, [ ]), Determination of Reaction Mechanisms (DREAM, [ ]),
Techniques: Comparison
Journal: Journal of Cheminformatics
Article Title: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D
doi: 10.1186/s13321-017-0223-1
Figure Lengend Snippet: Comparison of advanced features
Article Snippet: Six academic and commercially available atom mapping algorithms were included in our evaluation Reaction Decoder Tool (RDT, [ ]), Determination of Reaction Mechanisms (DREAM, [ ]),
Techniques: Comparison