Description Usage Arguments Format Value Examples
Create a molecule object
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | 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)
|
... |
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 |
An object of class molecule_single
of length 0.
An object of class molecule
1 2 3 | m1 <- molecule_single(H=2, O=1)
m2 <- molecule_single(H=1, charge = 1)
mol(m1, m2)
|
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