MolBokeh

MolBokeh is a simple package for viewing the image of molecules in interactive graphics from the Bokeh package without the need to run a web application such as flask or dash in the backend, thus facilitating integration with other tools and codes.

Installation

pip3 install molbokeh

Simple usage

For more detailed usage examples, look the notebook at example/how_to_use.ipynb or open in Google Colab (Opt1), Colab (Opt2)

import pandas as pd
from MolBokeh import MolBokeh
from bokeh.plotting import figure,show
from bokeh.models import ColumnDataSource

path = 'data.csv'
df = pd.read_csv(path)

source = ColumnDataSource(df)
fig = figure(width=600, height=500,tools="pan,box_zoom,wheel_zoom,zoom_in,zoom_out,reset,save,hover")
fig.scatter(x='MolWt', y='MolLogP', source=source, size=12,alpha=0.6)

## Adding molecules
fig = MolBokeh().add_molecule(fig=fig,
                              source=source,
                              smilesColName='Smiles_canon',
                              hoverAdditionalInfo=['MolWt','MolLogP','nRing','qed','TPSA'],
                              molSize=(100,100))
show(fig)

Parameters info