1. 04 Jun, 2021 1 commit
  2. 10 May, 2021 1 commit
  3. 07 May, 2021 1 commit
  4. 05 Nov, 2020 1 commit
    • Todor Kondic's avatar
      pubchemlite: Redesign input to pubchemlite · 80032215
      Todor Kondic authored
      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.
      80032215
  5. 02 May, 2020 2 commits
  6. 06 Feb, 2020 1 commit