Category: Docker

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 …

Augmented Reality of Molecules – episode 1

What is Augmented Reality? Augmented Reality (AR) is an exciting technology that overlays virtual elements on top of the real world, allowing for a unique and immersive user experience. The Apple AR platform only uses the web browser “Safari” and does not require any plug-in or specialized software, only that portable electronics (iPhone, iPad) have …

Learn Markdown – Episode 6. Convert Word to Markdown with pandoc

Summary Pandoc is a document converter for multiple type of files. Converting example Format conversion is a chore that often takes a lot of time. I recently wanted to convert a long MSWord document into a version of Markdown that I could use to update a software documentation. Pandoc can convert many documents types into …

Python Data Science with Jupyter on Docker

Inspired by article “How to set up and run Python Data Science Development Environment with Jupyter on Docker” [Archived] Data Scientists that write or use code must work with a variety of Data Science development tools, including the  Anaconda (or Miniconda) Python distribution platform, the Python programming language, the R programming language, Matplotlib library, Pandas Library, the Jupyter application, and many others. Installing …

Understanding Python installation mess

Summary Useful ramblings about the difficulties to understand Python installation on macOS. In this Tutorial-like post we’ll see: – Where is Python installed, and which version – Upgrading to a new Python.org version, without replacement of previous version – Adding an alternate Python: Anaconda – Could Docker help? Python mess? The problem with Python is …

R and Python workshops – Fall 2022

Summary Check the Calendar listing for data analysis workshops links and registration forms. Below are workshop dates for SSCC, Madison chapter of Software Carpentry, and Steenbock Library series. Social Science Computing Cooperative (SSCC) The table below shows only the R and Python courses. See complete listing at https://sscc.wisc.edu/sscc_jsp/training/  Title Date Time Instructor Introduction to Python …

Computing residues per turn in an alpha helix

Single mutation to be modeled I recently had an interesting challenge, that of creating a molecular model of a protein expressed from a gene with a newly identified single amino acid mutation. I (wrongly) assumed that it would be a “simple” 3D homology modeling problem, solved by common methods. It turns out that the protein …

csvkit command-line spreadsheet can convert and compute multiple Excel files

(Last edit: April 11, 2023) Summary How to deal with many Excel files If  I had had the information I was looking for within a single Excel spreadsheet I would not have found csvkit because I would simply have copied the column containing the data I wanted, in that case a list of email. But …

Data Analysis Workshops Fall 2020

SUMMARY: Check calendar for Free "R" and "Python" workshops (Steenbock Library.) "Introduction to R with RStudio," "Data Wrangling in R" (SSCC - Social Science Computing Cooperative.) "Automating Tasks with the Unix Shell," "Data Management with SQL," "Introduction to Docker" (Software Carpentry through UW-Madison Data Science (fees apply).)