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WIREs Comput Mol Sci
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Automated systematic nomenclature generation for organic compounds

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The availability of systematic chemical names allows for the simple textual exchange of chemical structure information encoded into a name. The exchange of molecular structures in graphical format, molecular connection tables, or text strings encoding the molecule (e.g., SMILES and InChIs) is well established in cheminformatics and a plethora of chemical structure drawing tools exist to facilitate this exchange. However, even with well‐established systematic naming rules, software tools to allow for the generation of chemical names from structural inputs, and the reversal of these systematic names back to the original chemical structure, have only been available for a short time relative to the rules themselves. Although early tools were lacking in both capability and quality, they have matured over the years to provide excellent tools for chemists. Here, we review the capabilities of existing systematic naming software algorithms and tools and review some of the challenges, limitations, and future challenges for development. © 2012 John Wiley & Sons, Ltd.

This article is categorized under:

  • Computer and Information Science > Chemoinformatics
Figure 1.

Systematic chemical names generated by different software programs (ChemDraw refers to the Struct = Name module).

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Figure 2.

A comparison of published names with computer‐generated names. Reprinted from Ref 22. MDPI Publishing (Basel, Switzerland.)

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Figure 3.

Different representations of d‐Camphor from various structures contained in the PubChem database.

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Figure 4.

Multiple names generated for 2‐methylspiro[5.5]undecane (atom numbers shown correspond to drawing order. The correct IUPAC name is shown in bold.)

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