new_molecule_single: Create, validate molecule objects

In paleolimbot/chemr: R Data Structures for Chemistry Data

Description

Create, validate molecule objects

Usage

new_molecule_single(x, charge = 0, count = NA_real_)

Arguments

x	A double vector or molecule object
charge	An optional charge to assign to the molecule
count	An optional count to assign to the molecule

Value

An double vector with class "molecule_single"

Examples

m <- new_molecule_single(list(H=2, O=1), charge = 0)
validate_molecule_single(m)
is_molecule_single(m)

paleolimbot/chemr documentation built on Sept. 11, 2021, 2:02 p.m.