work tools

[rwst]

Hello all,
you might be wondering what was needed in order to produce version 2110 within 6 weeks, with respect to the nearly 400 SMARTS patterns that make up a crucial part of yaccl. Here is the list:

• browser (Chrome) with the following tabs opened:
  • a copy of "Dictionary..."
  • four tabs with WD item pages with classes, compounds, bot log etc
  • WD query builder for reverse searching InChIs
  • PubChem
  • jupyter worksheet with rdkit for displaying and matching patterns and compounds
• terminal window having an output of wdtaxonomy Qxyz (Qxyz the Wikidata item of a structural class of compounds)
• terminal window having a version of the bot that takes a SMARTS and searches all 1.2 million compounds in WD for matches (also as a check that the pattern is valid)
• terminal window having an editor for constructing condensed SMARTS
• terminal window with the tool taking condensed SMARTS translating to actual SMARTS

These were all needed simultaneously and used in rotation.