setdiff_fingerprints: Calcualte the set-difference for two sets of fingerprints...

In bachi55/rcdkTools: rcdkTools

Description

Function to calcualte the set-difference for two sets of hashed fingerprints for each example. This can be useful, if circular, i.e. ECFP or FCFP, fingerprints are considered. For example if we want to know, which features are unique to the ECFP6 fingerprints, we need to remove those ones of ECFP4.

Usage

setdiff_fingerprints(fps_A, fps_B)

Arguments

fps_A	fps list of fingerprint objects (1 x n_samples)
fps_B	fps list of fingerprint objects (1 x n_samples)

Value

list of fingerprint-class.

Examples

inchi <- "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)"
fps_ecfp4 <- calculate_fingerprints_from_inchi(
    inchi, fp_type = "circular", fp_mode = "count", circular.type="ECFP4")
fps_ecfp6 <- calculate_fingerprints_from_inchi(
    inchi, fp_type = "circular", fp_mode = "count", circular.type="ECFP6")

fps_diff <- setdiff_fingerprints(fps_ecfp6, fps_ecfp4)

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