Browsing by Subject "Stereochemistry--Data processing"

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Browsing by Subject "Stereochemistry--Data processing"

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  • O'Boyle, Noel M.; Vandermeersch, Tim; Flynn, Christopher J.; Maguire, Anita R.; Hutchison, Geoffrey R. (Chemistry Central Ltd., 2011-03-16)
    Background: Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source command-line application for the systematic generation of low-energy ...