as.molform: Make a molecular formula object

In EMSL-Computing/pspecterlib: PSpecteR Library - Visualization tools for top-down and bottom-up proteomics data

Make a molecular formula object

Description

This function generates a molecular formula object.

Usage

as.molform(MolForm)

Arguments

MolForm

A molecular formula written as a string like "C6H12O6". Only elements up to uranium are supported.

Details

A list of length 92 (Hydrogen to Uranium) is stored in the attributes and used for quick mathematics. All numerics are rounded to the nearest whole number.

Examples

## Not run: 

# Generate a molecular formula object
as.molform("C6H12O6")

# Duplicates should be added
as.molform("CHCO3")

# This should fail, as 'Ot' and 'Lp' are not elements 
as.molform("C6H12Ot5Lp2")

# Negative elements are allowed (useful for modifications where elements are lost)
as.molform("H-3N-1")


## End(Not run)

EMSL-Computing/pspecterlib documentation built on Jan. 28, 2024, 8:13 p.m.