rcellminer (version 1.4.2)

plotStructures: Plot Structures

Description

Plot Structures

Usage

plotStructures(ids, smiles, titleCex = 1, structSize = 300,
  structAnnotPos = 50, mainLabel = "", rows = 1, cols = length(ids))

Arguments

ids

a vector of strings of IDs used as structure titles

smiles

a vector of strings where the strings are SMILES structures

titleCex

a number, the scaling factor for the title (default: 1)

structSize

a number, the size of the structure image (default: 200)

structAnnotPos

a number, how far above the structure to display the title (default: 50)

mainLabel

a string, the main plot label

rows

number of rows in figure (default: 1)

cols

number of columns in figure (default: input structures number)

Value

• the function does not return anything

concept

rcellminer

Details

The parameter ids is used as a title, this function does not search for IDs, but works based off the smiles given. This is a wrapper around rcdkplot for plotting multiple structures.

Examples

drugAnnot <- as(featureData(getAct(rcellminerData::drugData)), "data.frame")
plotStructures("94600", drugAnnot["94600","SMILES"])
plotStructures(c("609699", "94600"), drugAnnot[c("609699", "94600"),"SMILES"],
  mainLabel=c("609699", "94600"))