A package to calculate various stoichometric features of compounds.
Project description
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
Property / Feature | Tag |
---|---|
Number of 4f electrons | '4f' |
Number of 5d electrons | '5d' |
Combined number of 4f and 5d electrons | 'add4f5d' |
Absolute value of the difference of number of 4f and 5d electrons | 'sub4f5dabs' |
Number of electrons | 'allelectrons' |
Number of valence outer shell electrons | 'val_e' |
Atomic number | 'atomicnumber' |
Atomic weight | 'atomicweight' |
First ionization energy | 'ionenergy' |
Pauling electronegativity of most common oxidation state | 'el_neg_chi' |
van der Waals radius | 'R_vdw_element' |
Covalent radius | 'R_cov_element' |
Atomic number to mass number ratio | 'zaratio' |
Excitation energy | 'ex_energy' |
Period | 'period' |
Elemental density | 'density' |
NIST X-ray Mass Attenuation Coefficients Database for features at 662 keV and include the following:
Property / Feature | Tag |
---|---|
Coherent scattering coefficient | 'co_scatt' |
Incoherent scattering coefficient | 'inco_scatt' |
Photoelectric absorption | 'pe_abs' |
Coherent attenutation coefficient | 'atten_co' |
Incoherent attenutation coefficient | 'atten_inco' |
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.
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