dachs.structure.create

dachs.structure.create(logFile: Path, solFiles: List[Path], synFile: Path, amset: str = None) → Experiment[source]

Construction of a test structure from Glen’s excel files using the available dataclasses, the hope is to use this as a template to construct the ontology, then write the structure to HDF5 files.

It now defines:

  • base Chemicals and

  • Mixtures

TODO:

  • write synthesis log

  • write or (perhaps better) link to SAS data structure.

  • write or (perhaps better) link to analysis results?

Parameters:

  • logFile – Path to the robot log book Excel file

  • solFiles – One or more Excel files describing the base solutions which were mixed by the robot

  • synFile – The synthesis robot log file.