mol: Create a molecule object

In paleolimbot/chemr: R Data Structures for Chemistry Data

Description

Create a molecule object

Usage

mol(..., validate = TRUE)

molecule_single(..., charge = 0, count = NA_real_, validate = TRUE)

as_molecule_single(x, ...)

as_mol(x, ...)

as.mol(x, ...)

## S3 method for class 'molecule_single'
as_molecule_single(x, ...)

## S3 method for class 'list'
as_molecule_single(x, validate = TRUE, ...)

## S3 method for class 'mol'
as_molecule_single(x, ...)

## S3 method for class 'character'
as_molecule_single(x, validate = TRUE, ...)

## S3 method for class 'formula'
as_molecule_single(x, validate = TRUE, ...)

## S3 method for class 'mol'
as_mol(x, ...)

## S3 method for class 'molecule_single'
as_mol(x, validate = TRUE, ...)

## S3 method for class 'reaction'
as_mol(x, ...)

## S3 method for class 'character'
as_mol(x, validate = TRUE, ...)

## S3 method for class 'formula'
as_mol(x, validate = TRUE, ...)

## S3 method for class 'list'
as_mol(x, validate = TRUE, ...)

new_mol(x)

NA_molecule_

electron_

## S3 method for class 'molecule_single'
is.na(x)

## S3 method for class 'mol'
is.na(x)

validate_molecule_single(x)

validate_mol(x)

is_molecule_single(x)

is_mol(x)

Arguments

...	A named list of symbols and counts
validate	Validate elements in molecule
charge	The charge of the molecule
count	Optional count to associate with the object
x	An object to be coerced to a mol object

Format

An object of class molecule_single of length 0.

Value

An object of class molecule

Examples

m1 <- molecule_single(H=2, O=1)
m2 <- molecule_single(H=1, charge = 1)
mol(m1, m2)

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