calculate_fingerprints_from_smiles: Calculate molecular fingerprints from smiles

Description Usage Arguments Value

View source: R/fingerprint_tools.R

Description

This function takes a set of smiles and calculates for those the different sets of fingerprints. For a list of valid fingerprint definitions see get.fingerpint.

Usage

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calculate_fingerprints_from_smiles(smiles, fp_type = "maccs",
  fp_mode = "bit", verbose = FALSE, ...)

Arguments

smiles

list of strings (1 x n_samples)

fp_type

string, fingerprint definition

fp_mode

string, which fingerprint type should be returned:

  • "bit": binary fingerprint-vector

  • "raw": (key, value)-pairs

    • key: the ftp definition, e.g. SMARTS string

    • value: the number of occurances of fpt

  • "count": counting fingerprint-vector

verbose

boolean, should the function be verbose

...

parameters passed to the fingerprint calculation function

Value

list of fingerprint-class objects for the provided SMILES. is.null(list[i]) is TRUE, if the fingerprint for the corresponding SMILES could not be computed.


bachi55/rcdkTools documentation built on Nov. 3, 2019, 2:06 p.m.