Molecular Imager

Do you ever wish you could easily embed the images of your smiles strings into an excel sheet? Wish no more! molimg is here to do just that!

Take the following data in a csv:

and molimg will convert it like so:

Usage

First, import the data into a pandas dataframe, then pass this dataframe, the columns that you want to convert to images, and the save name of the file to the package:

import pandas as pd
from molimg import excel

df = pd.read_csv('example_data.csv')
smiles_columns = ['smiles1', 'smiles2']
excel.write(
    df=df, 
    smiles_columns=smiles_columns, 
    filename='example_data_with_images.xlsx'
)

The order the columns appear in df.columns is how the columns will be saved in the new excel sheet. The new smiles columns with images will always appear to the right of the data they originate from with {original_column}_image as the new column name.

Any error that occurs when trying to convert a smiles string to an image will appear as a warning log message and the image will not be produced. The excel sheet will still be created with the smiles strings that work.