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amr-content-mine

analysistool

covid19

Data analysis of the 2020 COVID-19 pandemic

da_project

getpapers

Get metadata, fulltexts or fulltext URLs of papers matching a search query

grapher

Creates .agr files with new data based on a previously made .agr file in QT grace

journal-scrapers

Journal scraper definitions for the ContentMine framework

maestrowrapper

Wrapper for automating Schrodinger Maestro programs. Requires Schrodinger license.

ndx

Creates custom index files for GROMACS

pymd

Package for MD analysis on the Virginia Tech Cascades computing cluster

renumber_gro

A stand-alone script to renumber multiple peptides in a homogenous .gro file.

rmsd

Performs RMSD calculations for redocking.

rtd-tutorial

s1ptx

systembuild

Work in progress // contains methods to aid in system building for molecular dynamics simulations

techgirls-2021-python-module

Jupyter Notebooks for TechGirls 2021, taught by DataBridge at Virginia Tech.

tkinter_tooltips

A standalone python class that will handle showing and hiding tooltips for single or multiple tkinter widgets.

toxicityscreen

Code for DA project on screening compounds for toxicity

tutorial-template

Template for the Read the Docs tutorial