Browsing by Author "Vandermeersch, Tim"

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Browsing by Author "Vandermeersch, Tim"

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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 ...
  • O'Boyle, Noel M.; Banck, Michael; James, Craig A.; Morley, Chris; Vandermeersch, Tim; Hutchison, Geoffrey R. (Chemistry Central, 2011-10-07)
    Background A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto ...