simonbray
Research software engineer at @gaintherapeutics, implementing and executing scientific workflows for fragment-based virtual screening.
Gain TherapeuticsUK
Pinned Repositories
about
Website about the project WorkflowHub
acpype-feedstock
A conda-smithy repository for acpype.
ambertools
ambertools-feedstock
A conda-smithy repository for ambertools.
AQDnet
autoupdate
bioblend
A Python library for interacting with CloudMan and Galaxy API
bioblend-cookbook
ena-cog-uk-wfs
gxwf
Deprecated CLI tool for running Galaxy workflows. Use planemo run instead.
simonbray's Repositories
simonbray/about
Website about the project WorkflowHub
simonbray/AQDnet
simonbray/bioblend
A Python library for interacting with CloudMan and Galaxy API
simonbray/bioconda-recipes
Conda recipes for the bioconda channel.
simonbray/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
simonbray/duck
Helper library for performing Dynamic Undocking from the Barril Group
simonbray/failed-to-find-output-minimal-wf
simonbray/firecrest
simonbray/fpocket-feedstock
A conda-smithy repository for fpocket.
simonbray/fragment-based-docking-scoring
simonbray/galaxy
Data intensive science for everyone.
simonbray/galaxy-tools-compchem
:mega: Galaxy Tools for Computational Chemistry
simonbray/galaxy-workflows-vscode
VSCode extension to assist in Galaxy (https://galaxyproject.org/) workflows editing. (Work in progress)
simonbray/galaxytools
:microscope::books: Galaxy Tool wrappers
simonbray/hotspots
A knowledge-based method for determining small molecule binding "hotspots".
simonbray/iwc
Intergalactic Workflow Commission
simonbray/multi-package-containers
Testing building mulled containers for multi-requirement tools.
simonbray/planemo
Command-line utilities to assist in developing tools for the Galaxy Project.
simonbray/prody-feedstock
A conda-smithy repository for prody.
simonbray/pyfirecrest
Python wrappers for the FirecREST api
simonbray/rDock
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
simonbray/sandbox
simonbray/SARS-CoV-2
Ongoing analysis of COVID-19 using Galaxy, BioConda and public research infrastructures
simonbray/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
simonbray/test-data-registry
List, collect and reference good test datasets for tool and workflow testing
simonbray/tools-iuc
Tool Shed repositories maintained by the Intergalactic Utilities Commission
simonbray/training-material
A collection of Galaxy-related training material
simonbray/usegalaxy-tools
usegalaxy.* common tools
simonbray/VGP-parameter-optimization
simonbray/vina-test