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Script developed to plot any sort of molecular data with molecular compound images hovering in graph.

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brendaferrari/interactive_plot

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Interactive plot for molecules

Script developed to plot any sort of molecular data with molecular compound images hovering in graph.

Libraries used

  • NumPy - the fundamental package for array computing with Python

  • RDKit - open source toolkit for cheminformatics.

  • bokeh - a Python library for creating interactive visualizations for modern web browsers.

Libraries were used in a Miniconda3 environment using python 3.6.13

Instalation

Miniconda3: Installation

numpy

conda install -c anaconda numpy

RDKit

conda install -c rdkit rdkit

bokeh

conda install -c bokeh bokeh

How to use

  • Download the code and unzip it on the desirable directory

First, create the molecule images using:

python images.py

Then, to create the interactive plot use:

python interactive_plot.py

Your output will be stored at interactive_plot.html

Observations

The script at images.py has been elaborated using as references the following link and user:

The script at interactive_plot.py has been elaborated using as references the following link:

The dataset was retrieved from:

This script will be updated.

Authorship

Social preview original photo by Brenda Ferrari (brendaferrari)

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Script developed to plot any sort of molecular data with molecular compound images hovering in graph.

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