This accessible and self-contained guide provides a comprehensive introduction to the popular programming language Python, with a focus on applications in chemistry and chemical physics. Ideally suited to students and researchers of chemistry learning to employ Python for problem-solving in their research...
A one-stop guide to teach chemists how to use Python for coding and iterations in a hands-on and practical manner
A chapter outline is provided below. The book starts with a streamlined introduction to Python for chemists followed by introducing powerful computing tools and numerous applications to chemistry. This book assumes that the student or reader has no prior programming experience and has at least one ye...
Many organic chemists opt for a 'hon- eycomb' architecture, as employed by ChemDraw and CDK, to better represent the 3D architecture of a mol- ecule, hinting at long-distance interactions that may take place within the compound (Additional file 2: Fig. S4B). However, this ...
This easy-to-use module is now available to aid other computational biol- ogists and chemists. Additional files Additional file 1: Table S1. Main Scoria functions, with associated dependencies (if any). Additional file 2. An archived version of Scoria, without MDAnalysis support. ...
• Condensed matter physicists and computational chemists. • Numerical analysts. 7th International Python Conference, November 12, 1998 How do you program such a "beast?" The party line • Use CMF (Fortran), C*, or *Lisp • Special "parallel" languages. • General idea : Let the ...