buildSeriesLabel: Build Labels for Homologue Series

In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions

Description

This function generates labels to plot homologue series with the inputs used in the buildSmiles function.

Usage

buildSeriesLabel(genSmiles, SeriesName, R1toN, nR1toN, ExtraAtoms_R1toN=NULL,
RDB_R1toN=NULL, split_nR1toN=FALSE)

Arguments

genSmiles	A "Generic" SMILES code to expand, with R groups encoded in square brackets.
SeriesName	A general name for the series, preferably short (abbreviation).
R1toN	A vector containing 1 to n SMILES entries representing the repeating unit. One entry per R group is required, comma separated and enclosed in brackets. Examples "(C,C,C)", "(C,CCO)".
nR1toN	The range for each R group (start-end,start-end, ...,start-end). If a single range is given for n R groups, this can optionally be split by setting split_nR1toN. Different labels are produced depending on this setting.
ExtraAtoms_R1toN	(optional) If present, is added to the end of the label.
RDB_R1toN	(optional) If present, is added to the end of the label (after ExtraAtoms)
split_nR1toN	If TRUE, splits nR1toN with splitRrange.

Value

Returns a label that can be used to annotate generic structures in CDK Depict

Author(s)

Emma Schymanski <[e-mail]>

See Also

buildSmiles, splitRrange.

Examples

genSmiles <- "OS(=O)(=O)c1ccc(cc1)C([R1])[R2]"
buildSeriesLabel(genSmiles,"LAS","{C,C}","{9-13}")
buildSeriesLabel(genSmiles,"LAS","{C,C}","{9-13}", split_nR1toN=TRUE)

schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.