Relion - Cryo-EM structure determination software
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RELION (REgularised LIkelihood OptimisatioN, pronounced rely-on) is a stand-alone software package developed by Sjors Scheres' group at the MRC Laboratory of Molecular Biology. It employs an empirical Bayesian approach for electron cryo-microscopy (cryo-EM) structure determination, specifically for refining multiple 3D reconstructions or 2D class averages.
Useful R Packages for Data Science and Statistics
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This Udacity article listed the most frequently used R packages for data science and statistics. For each package, the article provided the link to its official documentation. It will be a great start point if you want to start your data science journey in R.
Managing Python Packages on an HPC Cluster
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This workshop will go into the different ways python packages can be managed in a cluster environment using conda and python virtual environments both in batch mode from the command line and with Jupyter Notebooks and Jupyter Lab on the cluster. The examples will be run on the GMU HOPPER Cluster.
Introduction to Python for Digital Humanities and Computational Research
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This documentation contains introductory material on Python Programming for Digital Humanities and Computational Research. This can be a go-to material for a beginner trying to learn Python programming and for anyone wanting a Python refresher.
Enhanced Sampling for MD simulations
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Trinity Tutorial for Transcriptome Assembly
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Trinity is one of the most popular tool to assemble transcripts from RNA-Seq short reads. In this tutorial, we will cover the basic usage of Trinity, best practice and common problems.
Gaussian 16
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Gaussian 16 is a computational chemistry package that is used in predicting molecular properties and understanding molecular behavior at a quantum mechanical level.
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev
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A tutorial entitled "How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev" presented at SciPy 2023 in Austin, TX. This tutorial is hosted in a series of Jupyter Notebooks which can be accessed in the click of a button using Binder. See the README for more information.
Molecular Dynamics Tutorials for Beginner's
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Links to MD tutorials for beginner's across various simulation platforms.
Fairness and Machine Learning
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The "Fairness and Machine Learning" book offers a rigorous exploration of fairness in ML and is suitable for researchers, practitioners, and anyone interested in understanding the complexities and implications of fairness in machine learning.
Python Data and Viz Training (CCEP Program)
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Research Software Engineering Training Materials
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An ongoing collection of RSE training material, workshops, and resources. We are compiling this list as a starting point for future activities. We are especially seeking material that goes beyond basic research computing competency (e.g. what The Carpentries does so well) and is general enough to span multiple domains. Specific tools and technologies used only in one domain, or applicable to only one subset of computing (i.e. HPC) are typically too narrowly focused. When in doubt, submit it to be included or reach out and we’d be happy to discuss.
MOPAC
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MOPAC (Molecular Orbital PACkage) is a semi-empirical quantum chemistry package used to compute molecular properties and structures by using approximations of the Schrödinger equation. This tutorial explains the process of using MOPAC for different forms of calculations.
R for Data Science
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R for Data Science is a comprehensive resource for individuals looking to harness the power of the R programming language for data analysis, visualization, and statistical modeling. Whether you're a beginner or an experienced data scientist, this guide will help you unlock the full potential of R in the realm of data science.
CI Computing Module For All
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Computing Module: Introduces fundamental concepts and skills of Cyberinfrastructure (CI) and High-Performance Computing (HPC) to lower the barrier to becoming CI users in disaster management research. The module will cover the critical topics of CI and HPC with hands-on sessions.
Disaster Data Module: Introduces concepts of geospatial big data in disaster management. Students will learn how to access and process disaster data.
Geospatial Analytic Module: Introduces geospatial analytics skills to address real-world challenges in disaster management. The module will use the data introduced in the Disaster Data Module and cover various geospatial analytics topics such as geosimulation, spatial optimization, network analysis, terrain analysis, Geospatial Artificial Intelligence (GeoAI), social sensing, and CyberGIS.
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks
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This repository contains information about Jupyter Widgets and how they can be used to develop interactive workflows, data dashboards, and web applications that can be run on HPC systems and science gateways. Easy to build web applications are not only useful for scientists. They can also be used by software engineers and system admins who want to quickly create tools tools for file management and more!
CHARMM Links to Install, Run, and Troubleshoot MD Simulations
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CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a widely distributed molecular simulation program with a broad array of applications. CHARMM has the capabilities to setup and run simulations on both biological and materials systems, contains a comprehensive set of analysis and tools, and has high performance on a variety of platforms. Here you will find links to the CHARMM website, forum, and registration/download page.
HPCwire
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HPCwire is a prominent news and information source for the HPC community. Their website offers articles, analysis, and reports on HPC technologies, applications, and industry trends.
Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools)
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A curated list of awesome Jupyter widget packages and projects for building interactive visualizations for Python code
DeepChem
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DeepChem is an open-source library built on TensorFlow and PyTorch. It is helpful in applying machine learning algorithms to molecular data.
Samtools Documentation
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Samtools is a suite of programs for interacting with high-throughput sequencing data, especially in the SAM/BAM format. It offers various utilities for processing, analyzing, and managing sequence data generated from next-generation sequencing (NGS) experiments. Samtools is widely used in bioinformatics and genomics research for tasks such as read alignment, variant calling, and data manipulation.
Online Bachelor's in Data Science Program Guide - TechGuide
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The realm of data science is one that onlookers regard with curiosity and respect. There are a lot of unknowns in this area of study that only recently became hugely relevant. It is important to get the facts on how expertise in data science is transforming the world. This article features what a bachelor’s degree means in today’s market and the future.
Data Analysis with R for Educators
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This webinar series is an orientation to R. We start with an overview of R’s history and place in the larger data science ecosystem. Next, we introduce the R Studio user interface and how to access R’s excellent documentation. Finally, we present the fundamental concepts you need to use the R environment and language for data analysis. Along the way, we compare R script files (.R) to R Notebook (.Rmd) files and show how the features of R Notebook support better communication and encourage more dynamic engagement with statistical analysis and code. It is helpful to be familiar with tabular data analysis using statistical software, database tools, or spreadsheet programs.
Workshop materials, including setup directions and slides are available at https://github.com/CornellCAC/r_for_edu/ The Rstudio Cloud project used in the workshop is https://rstudio.cloud/project/4044219.
MDAnalysis - Python library for the analysis of molecular dynamics simulations
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MDAnalysis is a python based library of tools for the analysis of molecular dynamics simulations. It is able to read and write many popular simulation formats including CHARMM, LAMMPS, GROMACS, and AMBER and more. This link contains the documentation pages of all MDAnalysis functions and has links to tutorials using Jupyter Notebooks.
Weka
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Weka is a collection of machine learning algorithms for data mining tasks. It contains tools for data preparation, classification, regression, clustering, association rules mining, and visualization.