Interactive structure standardization

We have recently developed a modeler-friendly interactive tool for compound standardization prior to structure-property relationship modeling, including the possibility to evaluate several – more or less – plausible options to represent a chemical structure proposed by the ChemAxon tools by a chemist, and pick the ones making most “chemical sense”. This exercise was a good opportunity to highlight both nice, unexpected and frustrating behavior(s) of the ChemAxon tools (notably in terms of aromatization/tautomer generation).

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