Create compound properties for a simulation — create_compound

Build a CompoundProperties entry, used inside a Simulation to configure a Compound building block: which calculation methods to apply, which alternatives, processes, and protocol to use. Internal machinery only: add_simulation()'s inline compounds argument (a friendly config list, with alternatives selected by property name and label) is the user-facing way to configure a compound for a simulation; this constructor is not part of the public API.

Usage

create_compound_properties(
  name,
  calculation_methods = NULL,
  alternatives = NULL,
  processes = NULL,
  protocol = NULL
)

Arguments

name: Character. Name of the compound building block (required).
calculation_methods: Character vector. Calculation method names that override the compound's defaults for this simulation.
alternatives: List of CompoundGroupSelection objects or raw lists.
processes: List of CompoundProcessSelection objects or raw lists.
protocol: A ProtocolSelection object or raw list.

Value

A CompoundProperties object.