unpack.library: Unpack a SEA library returns: list(molecules, targets, fit)...

Description Usage

Description

Unpack a SEA library returns: list(molecules, targets, fit) where molecules is a data.frame with columns: compound, smiles, fingerprint targets is a data.frame with columns: target, name, affinity, compound, description fit is a list of this form Note: the molecules and targets tables are joined on the compound in the molecules and targets is the join column

Usage

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unpack.library(fname, fingerprint_format = "sea_native",
  molecules_fname = NULL, targets_fname = NULL, fit_fname = NULL,
  unpack_compounds = TRUE, verbose = FALSE)

momeara/SEAR documentation built on May 23, 2019, 6:09 a.m.