Workflow Component : Identifier assignment

[dotsdl]

Implemented in openff.benchmark.utils. Can be as simple as a function that takes as input group/company code (3-letter), all molecules (with predefined conformers, if present). Will then produce a mapping of identifiers to molecule objects as: COM-XXXXX-YY

• three-letter company code (COM)
• molecule-index (XXXXX)
• numerical conformer-index (YY); 01, 02, 03,…

Note that with this approach, each molecule submitted in the dataset will have exactly one conformer. We would not be stacking multiple conformers into each Molecule.

[j-wags]

This step will:

• strip out all non-essential information from inputs (SD tags and such).
• provide a record/mapping of input files to assigned IDs so subsequent steps can read it