addStructToPlot: Add Structure to Plot (outdated)
In schymane/ReSOLUTION: SOLUTIONS for High ReSOLUTION Mass Spectrometry

Description Usage Arguments Value Author(s) See Also Examples

This is an outdated function to add a structure to a plot, kept for backwards compatability. Use renderSMILES.rcdk instead.

1	addStructToPlot(smiles, kekulise = TRUE, coords = c(0, 1000, 100, 2500))

`smiles`	SMILES of structure to add to plot
`kekulise`	Control aromaticity detection. Default `TRUE` is best with recent `rcdk` versions.
`coords`	The coordinates (xmin, ymin, xmax, ymax) for the structure.

Adds the structure to the plot in the active device

Emma Schymanski <emma.schymanski@uni.lu>

renderSMILES.rcdk.

ms1_mz <- c(210.1125, 211.1154, 212.1187)
ms1_int <- c(420889280, 52790856, 2265951.5)
ms1_labels <- c("[M+H]+", "13C-M+1", "13C-M+2")
plotMS(ms1_mz, ms1_int, main="test MS1 spec",labels=ms1_labels, formatFormula=FALSE,
absInt=FALSE)
addStructToPlot("O=C(Oc1ccccc1OC(C)C)NC", kekulise=TRUE, coords=c(205,1000,209,2000))
addStructToPlot("O=C(Oc1ccccc1OC(C)C)NC", kekulise=FALSE, coords=c(205,1000,209,2000))