tc_matrix: Compute a sparse TC matrix between query and reference...

In momeara/SEAR: R Tools for working with the Similarity Ensemble Approach Program

Description

Compute a sparse TC matrix between query and reference compounds with values above the Tc cutoff ref_fp: Either a) path to a fingerprints file as generated with create.fp b) data.frame with given column <ref_compound> and <ref_smiles>. query_fp: Either a) path to a fingerprints file as generated with create.fp b) data.frame with given column <ref_compound> and <ref_smiles>. Requires seaware-academic to be loaded returns data.frame with columns <compound>, <MaxTC> for all query compounds with Tc >= cuttoff of a reference compound

Usage

tc_matrix(ref_fp, query_fp, cutoff = 0, output_fname = NULL,
  ref_compound = "compound", ref_smiles = "smiles",
  query_compound = "compound", query_smiles = "smiles", verbose = FALSE,
  ...)

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