MolQL.github.io/index.html at master · MolQL/MolQL.github.io · GitHub

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    <title>MolQL</title>
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            <p>
                <b>MolQL</b> (Molecular Query Language) is a declarative language for describing selections/substructures of
                molecular data. The language provides a wide range of queries and can be used as a compilation target for
                various selection expressions such as the ones provided by PyMol, JMOL, or VMD.
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                <a class="u-full-width button" href="explorer.html">Explore MolQL in your browser</a>
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                <a class="u-full-width button" href="https://github.com/molql/molql">Learn more &amp; browse the source code</a>
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            <h2>Example: Select helices</h2>
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                <h5>Jmol</h5>
                <pre><code>helix</code></pre>
                <h5>PyMol</h5>
                <pre><code>ss h</code></pre>
                <h5>VMD</h5>
                <pre><code>structure H</code></pre>
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                <h5>MolQL (Script)</h5>
                <pre><code>(sel.atom.res
  (atom.sec-struct.is helix))</code></pre>
                <h5>... all compile to MolQL:</h5>
                <pre><code>(structure.generator.atom-groups
  :atom-test (core.flags.has-any
    (structure.atom-property.macromolecular
      .secondary-structure-flags)
    (structure.type
      .secondary-structure-flags helix)))</code></pre>
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