<mods:mods xmlns:mods="http://www.loc.gov/mods/v3" xmlns:METS="http://www.loc.gov/METS/" xmlns:fits="http://hul.harvard.edu/ois/xml/ns/fits/fits_output" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:IR="http://dl.lib.brown.edu/md/irdata" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:rights="http://cosimo.stanford.edu/sdr/metsrights/" ID="etd68">
     <mods:titleInfo>
      <mods:title>Interpretation of Molecule Conformations from Drawn Diagrams</mods:title>
     </mods:titleInfo>
     <mods:name type="personal">
      <mods:namePart>Tenneson, Dana Kent</mods:namePart>
      <mods:role>
       <mods:roleTerm type="text">creator</mods:roleTerm>
      </mods:role>
     </mods:name>
     <mods:originInfo>
      <mods:copyrightDate keyDate="yes" encoding="w3cdtf">2008</mods:copyrightDate>
     </mods:originInfo>
     <mods:physicalDescription>
      <mods:extent>xiii, 157 p.</mods:extent>
      <mods:digitalOrigin>born digital</mods:digitalOrigin>
     </mods:physicalDescription>
     <mods:note>Thesis (Ph.D.) -- Brown University (2008)</mods:note>
     <mods:name type="personal">
      <mods:namePart>van Dam, Andries</mods:namePart>
      <mods:role>
       <mods:roleTerm type="text">director</mods:roleTerm>
      </mods:role>
     </mods:name>
     <mods:name type="personal">
      <mods:namePart>Van Hentenryck, Pascal</mods:namePart>
      <mods:role>
       <mods:roleTerm type="text">reader</mods:roleTerm>
      </mods:role>
     </mods:name>
     <mods:name type="personal">
      <mods:namePart>Zimmt, Matthew</mods:namePart>
      <mods:role>
       <mods:roleTerm type="text">reader</mods:roleTerm>
      </mods:role>
     </mods:name>
     <mods:name type="corporate">
      <mods:namePart>Brown University. Computer Science</mods:namePart>
      <mods:role>
       <mods:roleTerm type="text">sponsor</mods:roleTerm>
      </mods:role>
     </mods:name>
     <mods:genre authority="aat">theses</mods:genre>
     <mods:abstract>In chemistry, molecules are drawn on paper and chalkboards as diagrams consisting of lines, letters, and symbols which represent not only the atoms and bonds in the molecules but
      concisely encode cues to the 3D geometry of the molecules. Recent efforts into pen-based input methods for chemistry software have made progress at allowing chemists to input 2D diagrams of
      molecules into a computer simply by drawing them on a digitizer tablet. However, the task of interpreting these parsed sketches into proper 3D models has been largely unsolved due to the
      difficulty in making the models satisfy both the natural properties of molecule structure and the geometric cues made explicit in the drawing. This dissertation presents a set of techniques
      developed to solve this model construction problem within the context of an educational application for chemistry students. Our primary contribution is a framework for combining molecular
      structure knowledge and molecule diagram understanding via augmenting molecular mechanics equations to include drawing-based penalty terms. Additionally, we present an algorithm for generating
      molecule models from drawn diagrams which leverages domain-specific and diagram-driven heuristics. These heuristics make our process fast and accurate enough for molecule diagram drawing to be
      used as an interactive technique for model construction on modern Tablet PC computers.</mods:abstract>
     <mods:subject authority="local">
      <mods:topic>ChemPad</mods:topic>
     </mods:subject>
     <mods:subject authority="local">
      <mods:topic>ink-modified molecular mechanics</mods:topic>
     </mods:subject>
     <mods:subject authority="local">
      <mods:topic>conformation generation</mods:topic>
     </mods:subject>
     <mods:subject authority="local">
      <mods:topic>pen-based interfaces</mods:topic>
     </mods:subject>
     <mods:subject authority="local">
      <mods:topic>Tablet PC</mods:topic>
     </mods:subject>
     <mods:subject authority="local">
      <mods:topic>organic chemistry</mods:topic>
     </mods:subject>
     <mods:subject authority="local">
      <mods:topic>chemistry education</mods:topic>
     </mods:subject>
     <mods:subject authority="FAST" authorityURI="http://id.worldcat.org/fast" valueURI="http://id.worldcat.org/fast/853501"><mods:topic>Chemistry, Organic</mods:topic></mods:subject><mods:recordInfo>
      <mods:recordContentSource authority="marcorg">RPB</mods:recordContentSource>
      <mods:recordCreationDate encoding="iso8601">20091218</mods:recordCreationDate>
     </mods:recordInfo>
    <mods:language><mods:languageTerm type="code" authority="iso639-2b">eng</mods:languageTerm><mods:languageTerm type="text">English</mods:languageTerm></mods:language><mods:identifier type="doi">10.7301/Z0B856F4</mods:identifier><mods:accessCondition type="rights statement" xlink:href="http://rightsstatements.org/vocab/InC/1.0/">In Copyright</mods:accessCondition><mods:accessCondition type="restriction on access">Collection is open for research.</mods:accessCondition><mods:typeOfResource authority="primo">dissertations</mods:typeOfResource></mods:mods>