CrossDiverse: CrossDiverse

In BenjaminChittick/Plate-Based-Diversity:

Description

Find candidate compounds unique to a reference set

Usage

CrossDiverse(candidate, selection, cpd.identifier, height = 0.5)

Arguments

candidate	data frame or data table of candidate compounds with ECFP finger prints and compound identifier columns
height	numeric value to cut dendrogram defaults to 0.5
reference	data frame or data table of candidate compounds with ECFP finger prints and compound identifier columns

Examples

hashes <- round(rnorm(25, 100000000, 1000), 1)

plate.a <- data.table('ECFP_4[1]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[2]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[3]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[4]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[5]' = sample(hashes, 100, replace=TRUE))

plate.a$InChIKey <- sapply(1:dim(plate.a)[1], function(x)
                           paste(sample(LETTERS, 10, replace=TRUE), collapse=''))

plate.b <- data.table('ECFP_4[1]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[2]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[3]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[4]' = sample(hashes, 100, replace=TRUE),
                      'ECFP_4[5]' = sample(hashes, 100, replace=TRUE))

plate.b$InChIKey <- sapply(1:dim(plate.b)[1], function(x)
                           paste(sample(LETTERS, 10, replace=TRUE), collapse=''))

CrossDiverse(plate.a, plate.b, cpd.identifier='InChIKey')

BenjaminChittick/Plate-Based-Diversity documentation built on May 5, 2019, 2:41 p.m.