Monday, 26 April 2021

Remodel in Pyrosetta


The Rosetta binary Remodel is a great tool as it allows interesting designs to be made. However, it is rather incompatible with Rosetta Scripts and Pyrosetta as it is heavily dependent on command line options for customisation and repeats some of the processes internally. Despite this, it can be cohersed rather effectively to work in Pyrosetta with some convenience and this is how.

Monday, 22 February 2021

Multiple poses in NGLView

As mentioned previously, most of my Pyrosetta operations are done in a Jupyter notebook run in a cluster node. As a result, I am heavily dependent on NGLView, an IPython widget that uses NGL.js. This is nice for some quick tasks, although admitted more limited than the PyMOL mover, which however requires another ssh to forward another port. My Michelanglo webapp uses NGL.js, so I cannot but say good things of NGL.js. However, one or two things in the Python module NGLView are not immediately clear, so I'll quickly cover dealing with multiple poses here.

Sunday, 3 January 2021

Things I wish I had known about Raspberry Pis

Raspberry Pis are very fun to play with and are relatively cheap —I believe I have 6 or 7 Pis running across the house. However, very often I learnt a thing or two that I wish I had known beforehand —sometimes rather fortuitously. So here is my list of top "in-hindsight" tips from the perspective of a seasoned coder with no prior electronics experience.

Tuesday, 29 December 2020

From cartoon to interactive infographic –the sane way

Making cartoon representations (technically vector graphics) in Adobe Illustrator is very fun, whereas the very idea of making a cartoon representation via line plots with Excel, Matlab, R, Plotly etc. would make anyone insane even just thinking about it. Luckily Illustrator images can be coloured based on numerical data in an automated way... without being manually plotted in Excel. Here I discuss exporting the vector graphic and modifying it with D3.js in a Jupyter notebook.

Sunday, 1 November 2020

Remote notebooks and Jupyter themes

Jupyter notebooks are great. PyCharm is great for writing a module, but Jupyter notebook let's you test snippets of code really easily. You can add a Julia kernel, run bash and JS snippets and add markdown notes. The even greater thing is that you can run them off remote machines. If you have too many notebooks on different machines it gets confusing, but luckily there is jupyter themes that let's you customise the colours. Here are the different colours.

Saturday, 31 October 2020

XML to Pyrosetta: EvolutionaryDynamicsMover as an example

In the previous post I discuss the strategies to use a Pyrosetta class when the documentation lets you down. One topic discussed was the conversion of a Rosetta XML script to Pyrosetta. Here is an example, namely using the EvolutionaryDynamics mover as an example.

Tuesday, 27 October 2020

Pyrosetta scripting without a manual

I got recently asked how to figure out how to write a Pyrosetta script when there is no example. This is definitely the biggest weakness of Pyrosetta and Rosetta script, but it is not insurmountable. In fact, there is a wealth of information that is hidden that can be mined. Here is how and in the next post, I give an example.