• Todor Kondic's avatar
    pubchemlite: Redesign input to pubchemlite · 80032215
    Todor Kondic authored and Emma Schymanski's avatar Emma Schymanski committed
    The input and build scripts have so far been tightly coupled. For
    example, the filter list input had to have a specific order and each
    time it was necessary to add another category of pubchem to pubchemlite,
    it was needed to create a matching condition in rest_grab_props.pl.
    This unnecessarily inflexible approach was replaced by two different
    inputs -- a mapping file which creates a relationship between the
    pubchem table of contents and the metfrag columns and a manifest file in
    a human-readable YAML format which allows user to direct build in a
    convenient fashion.
    Logging and error interception was further improved.
    The most important changes are reflected in the top-level driver
    script pb-driver-lite.sh and rest_grab_props.pl . The new file
    read_manifest.pl is generating the filter bits and the legend file used
    by rest_grab_props.pl to set up MetFrag column headers.
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