The difference between cheminformatics and computational chemistry
Although it is very easy to look up Wikipedia and find the definitions for cheminformatics and computational chemistry, I have got questions for their differences many times. Therefore, herein I share my personal view for that.
The difference between these two disciplines, to speak in a quick and dirty way:
Cheminformatics emphasises “informatics”. It covers how to use computers to save or represent e.g. chemical formulas, physical and chemical properties. It also includes the application based on the information, such as data mining and machine learning.
Computational chemistry emphasises “computation” – or “calculation”. It is a discipline based on physical principles such as quantum mechanics and classical mechanics. Those principles are used to calculate e.g. the movement, the reactions, or the physical or chemical properties for a system of interest.