Metadata-Version: 2.1
Name: chem_calc
Version: 0.0.3
Summary: A package to calculate various stoichometric features of compounds.
Home-page: https://github.com/garne041/chem_calc
Author: Joy Garnett
Author-email: garne041@gmail.com
License: UNKNOWN
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.
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.2
Description-Content-Type: text/markdown
