Commit 80032215 authored by Committed by Emma SchymanskiBrowse files
pubchemlite: Redesign input to pubchemlite
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.