Prepare libraries of structure organism pairs LOTUS

Description

This function prepares the LOTUS (LOng-lasting, cUraTed collection of cOnnectivity daTa for natural products) structure-organism pairs database. It standardizes columns, extracts 2D InChIKeys, rounds numeric values, and removes duplicates.

Usage

prepare_libraries_sop_lotus(
  input = get_params(step = "prepare_libraries_sop_lotus")\$files\$libraries\$sop\$raw\$lotus,
  output = get_params(step =
    "prepare_libraries_sop_lotus")\$files\$libraries\$sop\$prepared\$lotus
)

Arguments

input	Character string path to the raw LOTUS data file
output	Character string path for the prepared output file

Value

Character string path to the prepared structure-organism pairs library file

Examples

library("tima")

copy_backbone()
go_to_cache()
prepare_libraries_sop_lotus()
unlink("data", recursive = TRUE)