Computational Chemistry and Biology Research - Dashboard ------------ [index.html]



This "Dashboard" assists in summarising resources for this project


Applications for the visulisation of the molecular structures of potential cancer treatment candidates

  • Avogadro 2
  • OpenEye
  • PyMol 2.3.0_0+python27
  • VMD 1.9.4a42-Catalina-Rev4



The Python programing language has become increasingly used for programming and scripting in various areas of science in recent years. Resources and notes on use of this language will be detailed on this page. The official web site for Python is python.org

Note from the official Python site: "As of January 2020 Python 2 will be in EOL (End Of Life) status and receive no further official support. After that date, there will be no further updates nor bugfixes. Since this end-of-life date has been planned for nearly a decade (the first end-of-life date was slated to happen in 2014, and was pushed back to 2020), and nearly all popular libraries have already ported their code, Python 2.x is well on its way to obsolescence. As such, we can only recommend learning and teaching Python 3."b>

It makes sense therefore to only develop in Python >= V3.0

A recommended IDE development environment for Python is "Anaconda Navigator" as it contains several packages, such as Spyder, recommended for scientific Python development. These packages contain prebuilt libraries of science orientated functions.

Python programming tutorials at https://pythonprogramming.net

 


Reference works on computational chemistry


Published Papers