Mol2 file format explained for beginners (Cheminformatics Part 2)

Welcome to the second blog in the 10 part Cheminformatics for Beginners series. In the last blog, we saw a quick introduction to the SMILES notation. This post will introduce you to the mol2 format in cheminformatics.

Introduction

One major setback from the SMILES notation was that it could not provide the positions of each atom in space, typically with X, Y, and Z cartesian coordinates. Mol2 file solves this problem. It is a plain text tabular format that represents a single or multiple chemical compounds and holds atomic coordinates, chemical bond information, and metadata of a molecule.

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SMILES strings explained for beginners (Cheminformatics Part 1)

Welcome to the first article in the 10 part Cheminformatics for Beginners series. This blog will introduce you to the SMILES string notation in cheminformatics.

Introduction

SMILES (Simplified molecular-input line-entry system) is a line notation method to represent molecules as well as reactions. It is one of the most common method to represent molecules because of its simplicity and readability to the human eye.

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