chembox usage

To use chembox in a project, import all chembox libraries:

from chembox.chembox import *

get_elements function

The first step into calculating any chemical formulas is to get all fundamental chemistry elements. The get_elements function extracts all fundamental elements from an input chemistry molecule and results in a dictionary of the composed elements and their counts.

# One substance combination
get_elements('(C2H4)5')

{'H': 20, 'C': 10}

# Two substance combination
get_elements('Al2(SO4)3')

{'O': 12, 'S': 3, 'Al': 2}

# Multiple of single substances
get_elements('LiH2')

{'H': 2, 'Li': 1}

is_valid function

is_valid function checks whether the given chemistry molecule is chemically valid based on periodic table.

# Calcium carbonate (a common salt)
is_valid('Al2(SO4)3')

True

# Sodium hydroxide (a common base)
is_valid('NaOH')

True

# Carbonic acid (a common acid)
is_valid('H2CO3')

True

get_molec_props function

get_molec_props function returns a dataframe with various atomic properties of each element in the molecule

get_molec_props('NaOH')

	Symbol	Name	AtomicNumber	AtomicMass	Density(g/cm3)	AtomicRadius(pm)	Config	ShellConfig	OxiStates
0	H	Hydrogen	1	1.008000	0.000090	53.0	1s1	1,,,,,,	1
1	O	Oxygen	8	15.999000	0.001429	48.0	[He] 2s2 2p4	2,6,,,,,	-2
2	Na	Sodium	11	22.989769	0.971000	190.0	[Ne] 3s1	2,8,1,,,,	1

get_molec_props('CaCl3')

	Symbol	Name	AtomicNumber	AtomicMass	Density(g/cm3)	AtomicRadius(pm)	Config	ShellConfig	OxiStates
0	Ca	Calcium	20	40.078	1.540000	194.0	[Ar] 4s2	2,8,8,2,,,	2
1	Cl	Chlorine	17	35.450	0.003214	79.0	[Ne] 3s2 3p5	2,8,7,,,,	-1,1,3,5,7

get_molec_props('Al2(SO4)3(C2H4)5')

	Symbol	Name	AtomicNumber	AtomicMass	Density(g/cm3)	AtomicRadius(pm)	Config	ShellConfig	OxiStates
0	Al	Aluminium	13	26.981538	2.698000	118.0	[Ne] 3s2 3p1	2,8,3,,,,	3
1	C	Carbon	6	12.011000	2.267000	67.0	[He] 2s2 2p2	2,4,,,,,	-4,-3,-2,-1,0,1,2,3,4
2	H	Hydrogen	1	1.008000	0.000090	53.0	1s1	1,,,,,,	1
3	O	Oxygen	8	15.999000	0.001429	48.0	[He] 2s2 2p4	2,6,,,,,	-2
4	S	Sulfur	16	32.060000	2.067000	88.0	[Ne] 3s2 3p4	2,8,6,,,,	-2,2,4,6

get_combustion_equation function

get_combustion_equation function returns a dataframe with a balanced combustion equation for the given molecule.

get_combustion_equation('C2H4')

	C2H4	O2	CO2	H2O
0	1	3	2	2

get_combustion_equation('C4H6')

	C4H6	O2	CO2	H2O
0	2	11	8	6

get_combustion_equation('C5H12')

	C5H12	O2	CO2	H2O
0	1	8	5	6