Import, Visualize, and Partition Molecular Data Sets

Learn how to import, visualize, and partition large molecular data sets using their molecular properties. Building on a previous video that explored analyzing molecular structures individually using SMILES strings, this demonstration covers automating the handling of extensive data sets.

In the era of generative AI and big data, imagine having a database with thousands or millions of small molecules. This demonstration will show you how to leverage MATLAB^® to efficiently load these databases, perform complex searches, and instantly visualize any molecule within them. You’ll learn how to draw any molecule using its row number and partition the database into sub-databases based on water solubility (LogS) and lipophilicity (LogP) values.

This tutorial is designed to streamline your workflow and enhance your ability to manage and analyze large-scale molecular data efficiently.