CrossDiverse: CrossDiverse In BenjaminChittick/Plate-Based-Diversity:

Description

Find candidate compounds unique to a reference set

Usage

 `1` ```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

 ``` 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21``` ```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.