Category: Computing

Data exploration in R with Tidyverse dplyr – part 2 – 10 examples

Summary Part 1 (Sgro (2023)) : was a general overview of the dplyr package for data exploration and manipulation to summarize or extract information from tabular data. Part 2: (This post) provides worked examples while learning Rmarkdown. The 10 `dplyr` examples cover the topics in the list below. An 11th example was added to show …

Data exploration in R with Tidyverse dplyr – part 1 – overview

Summary Part 1: A general overview of the dplyr package for data exploration and manipulation to summarize or extract information. Part 2: Next post will provide worked examples.     1 Motivation The Biochemistry R Club is following the new, 2^nd edition of R for Data Science (Wickham, Çetinkaya-Rundel, and Grolemund (2023).) The Club sessions are recorded in a local …

Foundational concepts to understand AI: free online curricula

Summary Alignment Course is an online curriculum that provides materials in a useful order to learn fundamentals. The Governance Course offers similar material at the beginning, but then moves towards governance (regulations etc.). Within the first “SESSION” both offer a video insight titled: How ChatGPT Works Technically. Wisconsin AI Safety Initiative Founded in Spring 2023, the …

Install Local Docker Desktop on macOS without Admin

NOT FOR USE AT UW SYSTEMS Important note (oct 07, 2024): changes in the licensing of Docker Desktop has changed. It is no longer recommended to UW personnel to download Docker Desktop to install Docker. Changes will take effect on November 14th, 2024. The before Nov 14th and after Nov 14th pricing would seem to …

Interactive bioinformatics tutorials

Summary sandbox.bio provides interactive tutorials for exploring bioinformatics command-line tools within a web browser. Bioinformatics When people ask “what is bioinformatics” I have to pause. When I named a computer “bioinformatics” at the dawn of the Internet Age (1994) it made sense to me base on the French language: “informatique” is a French word for …

AlphaFold2 with full databases and multimer option

Summary This article describes running AlphaFold2 with full databases at the UW–Madison Center for High Throughput Computing (CHTC) and is part of an article series titled Five ways to run AlphaFold. CHTC cluster, HTCondor, Containerization The UW–Madison Center for High Throughput Computing (CHTC) offers free computing accounts for all UW–Madison personnel and offer the full …

No GUI PyMOL for high throughput images and optional Docker

Summary Computing a PNG image for each of 1,000 PDB files as a cartoon, color-coded by B factor. PyMOL without GUI PyMOL is routinely used by Biologists to illustrate molecules, using the graphical user interface (GUI.) However, there are situations where it may be beneficial to run PyMOL without using the mouse. I recently computed …

Using Docker containers on Biochemistry Linux Cluster

Summary A short example on running software within a Docker container on a Linux cluster. Since the software is installed within the container no installation is necessary. The computation can be scaled to accommodate large sample files. Docker on Biochemistry Compute Cluster The HTCondor scheduler software on the Biochemistry Compute Cluster (BCC) can run Docker …

Five ways to run AlphaFold

What is AlphaFold How to access AlphaFold There are multiple options to access AlphaFold. Here are four options using the limited databases. One options for the full databases. Using limited Databases: 1.) Casual users can use “Google Colab” with a web browser. Familiarity with Jupyter Notebook for running Python is helpful. The service is free …

Centralizing R & Python Data Projects: Posit Cloud Essentials Event

Cloud event Users of RStudio may be interested in this monthly event presented by “Posit” which is the new name of the company that produces RStudio, as the software can be used with many more languages beyond R, including Python. This event will occur monthly online on the last Tuesday of every month. Next occurrence …