Description Usage Arguments Details Value See Also Examples
Determine atomic properties from atomic symbols, atomic numbers or atom names.
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x |
an R object for which to get atomic properties. |
The functions documented here allow to get atomic properties, such as atomic
masses (mass
), covalent radii (rcov
), Van der Waals radii
(rvdw
) and atom colors (atomColor
), from atomic symbols, atomic
numbers or atom names.
The methods for atomic number (integer or numeric values) and atom names
(character strings) first convert the values into atomic symbols (see
symb
) and then match them with the periodicTable
dataset to determine the properties.
Return a vector containing atomic properties.
periodicTable
, atomRecognition
,
match
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | # Display all chemical element properties
data(periodicTable)
periodicTable
# From atomic symbols
mass(c("C","O","H"))
rcov(c("C","O","H"))
rvdw(c("C","O","H"))
atomColor(c("C","O","H"))
# From atomic numbers
mass(c(6, 8, 1))
rcov(c(6, 8, 1))
rvdw(c(6, 8, 1))
atomColor(c(6, 8, 1))
# From atom names
mass(c("CA","OD","H"))
rcov(c("CA","OD","H"))
rvdw(c("CA","OD","H"))
atomColor(c("CA","OD","H"))
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