atomProperties {PeriodicTable}

Atomic Properties

Description

Determine atomic properties from atomic symbols, atomic numbers or atom names.

Usage

mass(x)

rcov(x)

rvdw(x)

atomColor(x)

Arguments

x

an R object for which to get atomic properties.

Details

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.

Value

Return a vector containing atomic properties.

See Also

periodicTable, atomRecognition, match

Examples

# 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"))