1. 21 Apr, 2022 1 commit
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  6. 05 Nov, 2020 1 commit
    • 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.
  7. 02 May, 2020 2 commits
  8. 06 Feb, 2020 1 commit