Which programming language should you learn in computational chemistry? |
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- Опубликовано: 6 фев 2025
- If you want to tip your toes or master computational chemistry with programming, #Bash offers great tools for file manipulations, automation, data wrangling, searching and manipulating files based on specific patterns using regex, grep, sed, or awk. #Python is a great choice for a wide range of scientific applications from machine learning and natural language processing to typical #cheminformatics tasks like chemical structure search and retrieval, virtual compound screening and molecular property prediction. #RDKit and #biopython, just being two of the many python tools ready to help you. Generally if your main interest is in processing data, statistical analysis, modeling data and visualization another great option is R Programming.
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This video starts to dig into the computer science, programming side of computational chemistry. Hope you enjoy it. Let me know if you have questions!
Heyy that´s so cool of you to share your experience. Im also trying to take the same path hahah, I just picked up python and R. But I am looking foward to take a masters in the same field, what do you think, something like industral pharmacy or biopharmaceuticals could be a good choice?? What are the job prospects with cheminformatics
@@felipeg.7949 hello! good luck with your studies! with the hype of AI and machine learning cheminformatics stars to be more used in the industry. You can check out companies like Chemaxon or BenevolentAI to get a feel of what can be done, but honestly there are a lot of startups rising lately, so worth checking around. More than that, from a cheminfo specialization you can easily transition to Data science, programming or bioinfo jobs. The job prospects are very diverse
I like analytical chemistry and I fond offer to study coding my question is do you think I can combine between them or will be kind of wasting time and eforts
I work in IT but My academic bachelor in chemistry. . I have python, bash, shell scripting skill. I want to start study in computational chemistry.
Please advise where to start ?
I really enjoyed ,I'm into computational chemistry and i really love this field . Imagine A 20 year like me exploring the power of computational chemistry and Machine learning, i really love what i am doing ❤❤
Thank you for sharing your experience, it really helps.
Glad it was helpful!
Thank you for sharing, helped a lot.❤
Thanks for the nice comment! Glad you found it useful.
do you think RDkit is essential tool as well? Do you want to make a tutorial for this?
RDkit is a useful tool. It is widely used especially in molecular descriptor prediction and calculation. I do plan to make a tutorial on it in the future. Thanks for watching!
mm, i feel Julia has to get at least a honorable mention, not widely used yet, but upcoming and very promising
That is a great joint! Do you happen to know Computational chemistry projects/tools that were written in Julia? Can you point me to any?
I completed m.sc organic chemistry, can i learn computation chemistry
If it is possible , how can I learn , please tell me
Hello, I'm a Chemical Engineer, however I do want to enter into this subject on Msc and Doctorate/PhD further. How can I find a specific Msc program to start researching and working? I do have already knowledge about python machine learning and data analysis libraries (numpy, scikitlearn and so on). Thank you.
did u got your msc program?
I work in IT but My academic bachelor in chemistry. . I have python, bash, shell scripting skill. I want to start working in computational chemistry.
Please advise where to start ?
I would recommend checking out LinkedIn. Search for computational chemistry jobs, or persons with computational chemistry title. Follow all companies that are operating in this field. Eventually they will have jobs posted. Don't miss on bioinformatics. Genetics is a really hot field and companies are looking for candidates with mixed knowledge and experience
@@scienceaddicted3431 thanks for the advice. I would rather want to know the basics. I want to take some crash course about computational chemistry or create hypothesis on my own. But I don’t know where to start as I am in mid 40’s and it was a 12 years back last I touched chem/ physis book. I work in IT make 6 figure. But TBH I am far away from my successful career that Satisfies me end of the day. 😀.
@Zack Well that is an interesting approach. You can always search through udemy for some courses, or khan academy also has some good theoretical courses on RUclips. Once you get the bases, you can check some recent review articles in the domain. For this i recommend google.scholar.com review articles will have the state of the art and the most current issues that can inspire you if you will want to get into any side projects
Hi Science Addicted,
I have color vision defect.
Can i work in computation chemistry field ?
I need your help here.
Hi! I'm afraid that answering your question thoroughly is out of my domain of expertise, but you can certainly give it a try. Computational chemistry is really an easily approachable and very diverse domain, so you can find a nice that suits you.
@@scienceaddicted3431
Hello sir
I have completed PG( organic chemistry), please tell me some chemistry related IT courses.
I don't have certain information. I have to know about it
Hope you help me.
Thank you
Your double stranded DNA helix is left handed and not accurate. As a biochemist I’m upset.
C is a low level language, not high level...
Hello sir I have completed PG (organic chemistry), please tell me some chemistry related IT courses.
Thank you
What about fortran ?
Hello, thanks for watching! indeed, fortran has/had a huge impact in the development of modern computational chemistry, but I have not included it to this topic, because I would not recommend it to someone who is just starting out whit programming. Although, now that I'm thinking about it, maybe I should have mentioned it in the section together with C and C++, but it's an opportunity I missed. Maybe next time :)!
@@scienceaddicted3431 Hello, we have to know that all the basic programs in computational chemistry and computational materials science are written in Fortran and few of them are written in C or C ++, but the linking between these programs is done with scripting languages like python, tcl / tk, perl and Linux Shell scripts like Bash or C Shell.
FORTRAN,C and C ++ are compiled languages and they are made to perform calculations, While that scripting languages are too slow to do calculations.
So if we plan to do deep computational chemistry, we have to learn FORTRAN, C or C ++, but if we want to do simple calculations or link between different programs, scripting languages are enough.
Thank you.
@@haddouabdelghani6911 very informative analysis