chemboxR

Use the following line to include the chemboxR package in your development:

library(chemboxR)

Using get_elements()

The get_elements function will strip a molecule into its base elements along with the count of each element within the molecule and create a dataframe. In order to do this, call the function and pass the molecule as a string such as:

get_elements("C2H4")
#>   element count
#> 1       C     2
#> 2       H     4

You can also call multiples of one element such as:

get_elements("(C2H4)5")
#>   element count
#> 1       C    10
#> 2       H    20

get_elements('Al2(SO4)3')
#>   element count
#> 1      Al     2
#> 2       S     3
#> 3       O    12

get_elements('LiH2')
#>   element count
#> 1      Li     1
#> 2       H     2

Using is_valid()

This function will check if the molecule is chemically viable and will output a Boolean response of True or False. To use this function, call it and pass a molecule as a string:

# Calcium carbonate (a common salt)
is_valid('Al2(SO4)3')
#> [1] TRUE

# Sodium hydroxide (a common base)
is_valid('NaOH')
#> [1] TRUE

# Carbonic acid (a common acid)
is_valid('H2CO3')
#> [1] TRUE

Using get_molec_props()

This function will output a dataframe of properties of each element that a molecule contains. To use this function call it and pass a molecule as a string:

get_molec_props('NaOH')
#>   Symbol  Element AtomicNumber AtomicMass   Density AtomicRadius       Config
#> 1      H Hydrogen            1    1.00800 8.988e-05           53          1s1
#> 2      O   Oxygen            8   15.99900 1.429e-03           48 [He] 2s2 2p4
#> 3     Na   Sodium           11   22.98977 9.710e-01          190     [Ne] 3s1
#>   ShellConfig OxiStates
#> 1     1,,,,,,         1
#> 2    2,6,,,,,        -2
#> 3   2,8,1,,,,         1

get_molec_props('CaCl3')
#>   Symbol  Element AtomicNumber AtomicMass  Density AtomicRadius       Config
#> 1     Ca  Calcium           20     40.078 1.540000          194     [Ar] 4s2
#> 2     Cl Chlorine           17     35.450 0.003214           79 [Ne] 3s2 3p5
#>   ShellConfig  OxiStates
#> 1  2,8,8,2,,,          2
#> 2   2,8,7,,,, -1,1,3,5,7

get_molec_props('Al2(SO4)3(C2H4)5')
#>   Symbol   Element AtomicNumber AtomicMass   Density AtomicRadius       Config
#> 1     Al Aluminium           13   26.98154 2.698e+00          118 [Ne] 3s2 3p1
#> 2      C    Carbon            6   12.01100 2.267e+00           67 [He] 2s2 2p2
#> 3      H  Hydrogen            1    1.00800 8.988e-05           53          1s1
#> 4      O    Oxygen            8   15.99900 1.429e-03           48 [He] 2s2 2p4
#> 5      S    Sulfur           16   32.06000 2.067e+00           88 [Ne] 3s2 3p4
#>   ShellConfig             OxiStates
#> 1   2,8,3,,,,                     3
#> 2    2,4,,,,, -4,-3,-2,-1,0,1,2,3,4
#> 3     1,,,,,,                     1
#> 4    2,6,,,,,                    -2
#> 5   2,8,6,,,,              -2,2,4,6

Using get_combustion_equation()

This function will output the molecules that result from the combustion of a specified molecule in a dataframe. To use this function, call it and pass the molecule as a string:

get_combustion_equation('C2H4')
#>   C2H4 O2 CO2 H2O
#> 1    1  3   2   2

get_combustion_equation('C4H6')
#>   C4H6 O2 CO2 H2O
#> 1    2 11   8   6

get_combustion_equation('C5H12')
#>   C5H12 O2 CO2 H2O
#> 1     1  8   5   6