Search compounds in the Ingredient Explorer — search

Query the UniTCM Ingredient Explorer with optional text search and physicochemical property filters.

Usage

search_compounds(
  q = NULL,
  mw_min = NULL,
  mw_max = NULL,
  clogp_min = NULL,
  clogp_max = NULL,
  tpsa_min = NULL,
  tpsa_max = NULL,
  qed_min = NULL,
  qed_max = NULL,
  ring_count_min = NULL,
  ring_count_max = NULL,
  lipinski = NULL,
  is_drug = NULL,
  sort = NULL,
  page = 1L,
  page_size = 20L,
  all_pages = FALSE
)

Arguments

q: Search query (name, SMILES, formula, or CAS number).
mw_min, mw_max: Molecular weight range.
clogp_min, clogp_max: CLogP range.
tpsa_min, tpsa_max: Topological polar surface area range.
qed_min, qed_max: QED score range.
ring_count_min, ring_count_max: Ring count range.
lipinski: Lipinski rule filter (character vector, comma-collapsed).
is_drug: Approved drug filter (logical or NULL).
sort: Sort field (e.g. "mw", "-mw").
page: Page number (default 1).
page_size: Results per page (default 20, max 200).
all_pages: If TRUE, fetch all pages.

Value

A tibble::tibble() of compounds with attribute "total".

Examples

if (FALSE) { # \dontrun{
search_compounds(q = "quercetin")
search_compounds(mw_min = 200, mw_max = 500, lipinski = "pass")
} # }