Sometimes you will need to convert between two coordinate systems. In this case, we are going to transform the coordinates using .Net Core 3.0 and MathNet. The MathNet assemblies can be download from NuGet; I am using MathNet 4.8.1, which is the latest version at the time of writing and is already compatible with .Net Core 3.0. In my example, I have two coordinate systems, one starting at point 0,0 and with a max x and y of 600 and…
VSCode Python add-in now supports ipywidgets in Jupyter Notebooks so you can view a protein or molecule visualization directly within the VSCode environment. First, we need to load the nglview library into the Jupyter Notebook environment. To do this, I am going to use anaconda. Quick note, the first time I tried to install the packages, I got several errors; however, after updating to the latest stable versions of anaconda and node, everything ran a lot smoother. I am using…
I have been working a lot in Jupyter notebooks; however, as a coding environment, it lacks many of the bells and whistles that you get with an IDE. With the latest version of the VSCode Python plugin, you work directly with the Jupyter Notebook from within the IDE. The extension provides Intellisene support and the ability to run the Python code within the page. For example, here is the previous code I used to demonstrate RDKit running in my Jupyter…