Where and how can programming be used in chemistry?

Question

Career in IT

Hello everybody!
A little background to understand the topic: very soon I will finish my bachelor's degree in chemical technology and, it so happened that only now I wondered about further work. In addition, I am well versed in python (probably, I think so naively), I often used it during training - build a graph based on experimental data, derive a formula based on this data, and other little things. Perhaps if I wanted to completely go into IT, I would go deep into python, study algorithms and everything that is generally necessary for this (I don’t rummage too much, so I apologize in advance), and then I would start looking for a job in this area. But why am I studying at the university in the chemical specialty?

So that's the main question that popped into my head. What are the intersections of these two spheres?

Here, for example, one of them is the prediction of USPEX crystal structures (Artem Oganov 4ever). This is an interesting application, which is based on evolutionary algorithms (if I understand correctly), allows you to find the structure under certain parameters. I also heard that these algorithms are used to predict protein structures at the Phystech. But these studies relate to crystallography, and in general, a significant part here

. I also heard about chemoinformatics. An interesting thing, but I don’t even know if it is being developed in Russia, and whether it is used outside of theoretical research.

In general, if this exists, then I would like to know about research groups / laboratories / companies (not only in Russia) that are developing in this direction and have employees with knowledge in the field of chemistry and programming skills. Abstract application is, of course, great, but I want something else.

I will be glad to hear your opinion on this topic, and also I hope for help. Thanks in advance!

Answer 1

Computer science is the science of storing and processing information. Therefore, ANY work with ANY information is just about "programming" roughly speaking.
UPD look towards Jupyter Notebook and everything connected with it - at least this thing in the scientific field should be in demand

Answer 2

Where and how can programming be used in chemistry?

To get started, learn programming (python, for example. It is used in machine learning as well) and everything related. Anyone can write a couple of lines of code, but not everyone can model the structure of a protein using deep learning of neural networks.

What are the intersections of these two spheres?

As always, in process automation . Calculations, research, trials, etc.
Think about what monotonous work takes you the most time in research?
I am not a chemist, but I suspect that you need to compare, compare, calculate the results of reactions, etc. a lot.
Take and saw a conditional calculator in order to enter numbers into the form and instantly get an accurate result. The right automation product can save a lot of time for a lot of people. It sells very well.

Answer 3

It's nice to read the questions, the answer is so detailed