create.fp: create a fingerprint file given file or data frame with...

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

Description

create a fingerprint file given file or data frame with columns [compound, smiles] return based on the read parameter

Usage

create.fp(smi, compound = "compound", smiles = "smiles",
  output_fname = NULL, fp_format = c("sea_native", "bitstring"),
  fp_type = c("rdkit_ecfp", "rdkit_path", "rdkit_ecfp_mask"),
  standardize = T, verbose = F)

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