Export compounds to CSV

Download a CSV export of compounds matching the given filters (max 10,000 rows).

Usage

export_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,
  file = "compounds_export.csv"
)

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").

file

Output file path (default "compounds_export.csv").

Value

Invisible file path.

Examples

if (FALSE) { # \dontrun{
export_compounds(mw_min = 200, file = "filtered_compounds.csv")
} # }