Pychemkit 🧪

A simple python package for general chemistry calculations and modelling

• Create elements, compounds, and other chemical entities
• Create and balance simple chemical reactions
• Compute empirical and molecular formulas
• Perform Simple stoichiometric calculations

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Get Started

Elements

from pychemkit import Element

hydrogen = Element('H')
print(hydrogen.atomic_mass) # 1.001
print(hydrogen.electrons) # 1

Compounds

from pychemkit import Compound

acetic_acid = Compound('CH3COOH')
print(acetic_acid.composition) # {Element('C'): 2, Element('H'): 4, Element('O'): 2}
print(acetic_acid.get_element_percentage('C')) # 20.000

Basic stoichiometric calculations

from pychemkit import Compound

#Initialize
glucose = Compound('C6H12O6')

# Calculate moles of glucose given the mass in grams
grams_glucose = 200.0
moles_glucose = glucose.mass_to_moles(grams_glucose)
print(moles_glucose) # 1.1101489819933834

# Calculate the number of mass in grams of glucose given the number of moles
moles_glucose = 2.5
grams_glucose = glucose.moles_to_mass(moles_glucose)
print(grams_glucose) # 450.39

Calculating Empirical and Molecular Formulas

from pychemkit import EmpiricalFormula, MolecularFormula

elems = 'CHONNa'
percentages = [35.51, 4.77, 37.85, 8.29, 13.60]
msg = MolecularFormula(elements=elems, percentages=percentages, mass=169)
print(msg.em_formula)

Balancing Chemical Equation

from pychemkit import SimpleChemicalReaction

water_formation = SimpleChemicalReaction(
    reactants=['H2', 'O2'],
    products=['H2O']
)

print(water_formation.balance()) # [1, 2, 2]

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Installation

Linux / Mac

mkdir dirname
cd dirname

python3 -m venv env
source env/bin/activate

git clone https://github.com/glaciapag/pychemkit.git .
pip install -e .

Windows

mkdir dirname
cd dirname

python -m venv env
env\Scripts\activate.bat

git clone https://github.com/glaciapag/pychemkit.git .
pip install -e .

Testing

python -m unittest discover -s ./test

Contribution Guidelines

As of now I'm the sole contributor but please contact me if you like to contribute or learn more email here