Metadata-Version: 2.1
Name: chela
Version: 1.0.0
Summary: Library for handling chemical formulas
Home-page: https://github.com/ClaudioPereti/chela
Author: Claudio Pereti
License: MIT
Description: # Chela
        Chela is a Python library to handle chemical formula.
        
        ## Installation
        Use the package manager [pip](https://pip.pypa.io/en/stable/) to install Chela
        
        ```bash
        pip install chela
        ```
        
        ## Usage
        From bash:
        ```bash
        # Check correctness of chemical formula
        python3 -m chela -c CHEMICAL_FORMULA
        
        # Transform a csv file with a column containing the formulas
        #into a dataframe with atomic symbols as columns and save it as a csv file
        python3 -m chela -d FILE.csv NEW_FILE.csv
        ```
        From python script:
        ```python3
        import chela as cl
        
        # check chemical formula with a function
        cl.check_formula(CHEMICAL_FORMULA)
        
        import pandas as pd
        
        # check chemical formula with a pandas extensions
        pd.DataFrame().chela.check_formula(CHEMICAL_FORMULA)
        
        # Transform a csv file with a column containing the formulas
        #into a dataframe with atomic symbols as columns
        dataframe = cl.csv_to_dataframe(FILE.csv)
        
        dataframe = pd.DataFrame().chela.csv_to_dataframe(FILE.csv)
        
        # Drop formulas contaning elements with atomic number greater than Z
        dataframe = dataframe.chela.drop_heavy_elements(Z)
        ```
        ## License
        [MIT](https://choosealicense.com/licenses/mit/)
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Description-Content-Type: text/markdown
