Calculating Molecular Properties and Descriptors

Molecular descriptors

Molecular descriptors are numerical values that characterize the properties of a molecule. A molecular descriptor encodes a specific piece of information about a molecule's structure, properties, or activity. They are fundamental to chemoinformatics and are used extensively in QSAR (Quantitative Structure-Activity Relationship) modeling, virtual screening, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) prediction.

RDKit provides a vast library of descriptors. Let's explore how to calculate some of them.

We will cover:

• Molecular weight (MolWt)

• LogP (estimated octanol–water partition coefficient)

• Hydrogen bond acceptors (HBA)

• Hydrogen bond donors (HBD)