Tutorial – working with Rdkit and BioPython
In the previous tutorial, we saw various examples of how Python can be used to calculate properties, organize data, parse files, and much more. In addition to the libraries we have worked with thus far, there are two others in particular we need to pay close attention to when operating in the fields of Biotechnology and Life Sciences: Rdkit, and BioPython. In the following sections, we will look at a few examples of the many capabilities available in these packages. With this in mind, let us go ahead and get started!
Working with Small Molecules and Rdkit
One of the most common packages data scientists use when handling data relating to small molecules is known as rdkit. Rdkit is an open-source cheminformatics and machine learning package with numerous useful functionalities for both predictive and generative purposes. The rdkit package includes many different tools and capabilities to the point that we would need a completely...
