Probability Distribution of Chemical Fingerprint Similarity Scores with RDKit and Plotly.

In cheminformatics, we search through vast amount of chemical space to select and design compounds for different applications. Fingerprinting was developed as a way of condensing down a chemical graph into bits allowing for cheminformaticians to search through molecules looking for similarities by comparing their bits. When this happened a vast number of ways to generate the bit vector as well as algorithms to determine similarity were developed. In this lecture, I will go over the similarity algorithms…