Pinned Repositories
molecular-design-toolkit
Notebook-integrated tools for molecular simulation and visualization
notebook-molecular-visualization
2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js
pyccc
Asynchronous job and file i/o management for containers
chemworkflows
Deployable apps using MDT and CCC
CompChemInterchange
Working specification for computational chemistry interchange format
computational-chemistry-software-development
Best practices for developing molecular modeling software
D3R
Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.
docker-cli-sugar
Various CLI shortcuts for common docker operations
DockerMake
A reproducible Docker image build system for complex software stacks
py3dmol
avirshup's Repositories
avirshup/py3dmol
avirshup/chemworkflows
Deployable apps using MDT and CCC
avirshup/CompChemInterchange
Working specification for computational chemistry interchange format
avirshup/D3R
Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.
avirshup/mdt-gallery-test
avirshup/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
avirshup/avogenerators
Python input file generators for Avogadro 2
avirshup/cclib
Parsers and algorithms for computational chemistry logfiles
avirshup/CECAM_2015
avirshup/dexter
avirshup/dotmap
Dot access dictionary for Python with ordered iteration and dynamic child creation
avirshup/fileformat
File formats for free energy calculations, molecular simulations, etc.
avirshup/LOVE-Adventure-Game-Engine
An unfinished adventure game engine in the style of Zelda and modern real-time battle RPG's. To be finished sometime in 2015. Just in time for flying cars, power laces and self-drying jackets. Built with the awesome Lua-powered LÖVE 2D game development tool.
avirshup/node-red
A fork of node-red for editing docker-based workflows
avirshup/pdbtools
A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
avirshup/pint
Operate and manipulate physical quantities in Python
avirshup/PyEMMA
Markov state model algorithms
avirshup/pymol
patched branch of the PyMOL open source tree
avirshup/quick
QUICK, a GPU-enabled ab intio quantum chemistry software
avirshup/scriptcwl
Create cwl workflows by writing a simple Python script
avirshup/sphinx
Main repository for the Sphinx documentation builder
avirshup/sphinx-markdown-test
Repo for testing Sphinx with RST & Markdown
avirshup/tagtest
Tagging directories like a boss