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Get all compounds in a snapshot as data frames

get_compounds_dfs.Rd

This function extracts all compounds from a snapshot and converts them to data frames for easier analysis and visualization, following the same format as the legacy compound dataframe functions.

Usage

get_compounds_dfs(snapshot)

Arguments

snapshot

A Snapshot object

Value

A data frame with compound parameter data including:

  • compound: Compound name

  • category: Broad parameter category - "physicochemical_property" for basic properties, or descriptive categories like "protein_binding_partners", "metabolizing_enzymes", "hepatic_clearance", "transporter_proteins", "renal_clearance", "biliary_clearance", "inhibition", "induction" for process-related data

  • type: Specific type within category - for physicochemical properties: property type (e.g., "lipophilicity", "fraction_unbound", "molecular_weight"); for processes: the InternalName from process data (e.g., "SpecificBinding", "Metabolization", "ActiveTransport")

  • parameter: Specific parameter details (e.g., parameter names, molecule names)

  • value: Parameter value (raw values from data)

  • unit: Parameter unit

  • data_source: Data source information from the snapshot

  • source: Original source information

Examples

if (FALSE) { # \dontrun{
# Load a snapshot
snapshot <- load_snapshot("path/to/snapshot.json")

# Get all compound data as a data frame
compounds_df <- get_compounds_dfs(snapshot)

} # }