Chemoinformatics is an essential field in computational chemistry, providing tools and techniques to analyze and manipulate chemical data. This toolkit aims to demonstrate how to perform fundamental tasks in chemoinformatics, such as computing SMILES representations, molecular descriptors, and Morgan fingerprints.
This repository provides a collection of Jupyter notebooks that demonstrate how to compute SMILES representations, molecular descriptors, and Morgan fingerprints for various compounds using Python. These notebooks serve as a practical guide for researchers and enthusiasts interested in chemoinformatics and molecular property analysis.
Python 3, Jupyter Notebook, RDKit (for molecular computations), numpy, pandas