calculate_fingerprints_from_inchi: Calculate molecular fingerprints from inchi

In bachi55/rcdkTools: rcdkTools

Description

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

Usage

calculate_fingerprints_from_inchi(inchi, fp_type = "maccs",
  fp_mode = "bit", verbose = FALSE, ...)

Arguments

inchi	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 InChIs. is.null(list[i]) is TRUE, if the fingerprint for the corresponding InChI could not be computed.

put an example for counting maccs fingerprints here.

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