chela 1.0.5

Library for handling chemical formulas

Chela

Chela is a Python library to handle chemical formula.

Installation

Use the package manager pip to install Chela

pip install chela

Usage

From 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:

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 pandas Dataframe with a column containing the formulas
#into a dataframe with atomic symbols as columns
dataset = pd.read_csv(FILE.csv)
dataframe = cl.build_dataframe(dataset)

dataframe = pd.DataFrame().chela.build_dataframe(dataset)

# Drop formulas contaning elements with atomic number greater than Z
dataframe = dataframe.chela.drop_heavy_elements(Z)

License

MIT