chem_calc

The module chem_calc calculates chemical and physical properties based on the stoichometry of a chemical compound.

The 20+ available properties (or features) used in this package are elemental properties from the CRC Handbook of Chemistry and Physics as well as the NIST X-ray Mass Attenuation Coefficients Database.

Available properties

CRC Handbook of Chemistry and Physics

NIST X-ray Mass Attenuation Coefficients Database for features at 662 keV and include the following:

Methods

• how_many -- Returns the number of atoms in a given chemical formula.

>>> import chem_calc
>>> chem_calc.chem_calc('H2O').howmany
3.0

• total -- Returns the feature total for a given chemical formula.

>>> import chem_calc
>>> chem_calc.chem_calc('H2O',feature='atomicweight').total
18.014710000000001

• avg_feature -- Returns the average value of a property for a given chemical formula.

>>> import chem_calc
>>> chem_calc.chem_calc('H2O',feature='atomicweight').avg_feature
6.0049033333333339

Installation

Use 'pip' to install from pypi:

pip install chem_calc

or 'pip' to install from github:

pip install git+https://github.com/garne041/chem_calc.git

or clone the package using git:

git clone https://github.com/garne041/chem_calc.git

Requirements

Requires numpy, pickle, and pandas

License

The original code that this project is based on https://repl.it/@Supakri2680/Molecular-Mass-Calculator2. In keeping with this mentality, all code is released under the MIT.