The Use of Python in Chemistry and Pharmaceutical Research

As I have mentioned before in my previous post, Python is a top choice for medical or scientific research because it is object oriented, easy to learn and easy to read! Today, we are going to talk about limitless applications of Python in the field of chemistry and pharmacy. Python is a programming language that has been adopted by the cheminformatics community; in fact, Astra Zeneca has moved some of its codes to Python.

So what are some of the applications of Python that can help chemists and other scientists? Scipy and Pylab can be used in scientific computing. For molecular dynamics, we have MMTK; to do statistics , we can use Scipy, rpy (R) and Pychem. For Cheminformatics, we can use OEChem, frowns, PyDaylight and pychem. For bioinformatics, we can use BioPython. For stuctural biology, you can use PyMOL and for computational chemistry you can use GaussSum.

Let us first focus on SciPy. SciPy is an open source Python library used by scientists, analysts, and engineers doing scientific computing and technical computing.What is interesting to us here is that we can use SciPy for doing statistical analysis such as descriptive statistics ( variance, standard deviation, standard error, mean, mode, median), correlations (Pearson r, Spearman r, Kendall tau), statistical tests such as chi-squared, t-tests, binomial, Wilcoxon, Kruskal, Kolmogorov-Smirnov, Anderson, etc. and linear regression. It can also perform analysis of variance (ANOVA) and so much more. Wow. All these are actually our basic needs in research! (we need not hire a statistician who will do sloppy work for us for a hefty sum or download SAS/SPSS). I remember I used to download an old version of SPSS from the internet in order just to perform statistical analysis and I ended up having malware on my laptop. Whew!

Hahahaha! I am just making you laugh so that you will not get bored. I hate boring topics such as this but information technology is exciting and should not be boring.