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Merge pull request #32 from schymane/gh-pages
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schymane authored Oct 25, 2024
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11 changes: 7 additions & 4 deletions index.html
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<div class="col-sm-6 col-md-3">
<h2>MetFragWeb</h2>
<p><a class="btn btn-primary" href="/MetFrag/projects/metfragweb" role="button">Learn more</a></p>
<p>Use <a href="https://msbi.ipb-halle.de/MetFrag/">MetFrag</a> directly from your browser, which makes it pretty easy for beginners</p>
<p>Use <a href="https://msbi.ipb-halle.de/MetFrag/">MetFrag</a> directly from your browser for a visual,
interactive experience. Great for beginners or exploring your data</p>
</div>

<div class="col-sm-6 col-md-3">
<h2>MetFrag CL</h2>
<p><a class="btn btn-primary" href="/MetFrag/projects/metfragcl" role="button">Learn more</a></p>
<p>Use the <a href="/MetFrag/projects/metfragcl">MetFrag command line tool</a> for batch processing and additional features</p>
<p>Use the <a href="/MetFrag/projects/metfragcl">MetFrag command line tool</a> for batch processing and
additional features. See detailed documentation for settings</p>
</div>

<div class="col-sm-6 col-md-3">
<h2>MetFragR</h2>
<p><a class="btn btn-primary" href="/MetFrag/projects/metfragr" role="button">Learn more</a></p>
<p>Users familiar with R can download MetFrag as R-package</p>
<p>Users familiar with R can download the <a href="https://github.com/ipb-halle/MetFragR">MetFragR</a>
R-package, or use MetFrag built into the <a href="https://rickhelmus.github.io/patRoon/">patRoon</a> workflow</p>
</div>

<div class="col-sm-6 col-md-3">
<h2>Converter</h2>
<p><a class="btn btn-primary" href="/MetFrag/projects/converter" role="button">Learn more</a></p>
<p>Tools to convert between MetFrag related file formats</p>
<p>Tools to convert between MetFrag-related file formats, including MassBank to MetFrag and SDF to XLS</p>
</div>

</div>
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10 changes: 5 additions & 5 deletions projects/converter/index.md
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<hr>

<h3>Massbank to MetFrag</h3>
<h3>MassBank to MetFrag</h3>

Convert a Massbank record to a MetFrag query file to directly process it with MetFrag.
Convert a MassBank record to a MetFrag query file to directly process it with MetFrag.
<p></p>
<div class="code">
# java -jar ConvertMassbankToMetFragRecord.jar massbank-input-file metfrag-output-file
</div>
The converter writes information extracted from the Massbank record in the MetFrag query file. This includes among other things the given peak list as well as the precursor mass and if available
the molecular formula and database identifiers of the relating molecule.
The converter writes information extracted from the MassBank record in the MetFrag query file. This includes the given peak list, the precursor mass and if available
the molecular formula and database identifiers of the related molecule.

<h3>SDF to XLS</h3>

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# java -jar ConvertSDFtoXLS.jar sdf-input-file output-folder 1 //with images
</div>

The defined output folder is used to mark the destination for the gernerated XLS output file that will contain the given SDF properties in seperate columns. If the additional third parameter 1 is
The defined output folder is used to mark the destination for the generated XLS output file that will contain the given SDF properties in seperate columns. If the additional third parameter 1 is
given, the converter generates structure images that are displayed in an extra column for each molecule. This option is not recommended if the SDF contains a large number of candidates.
<p><p>

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