InformaticsMatters/nextflow-pcluster

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Created almost 4 years ago
Updated over 1 year ago

InformaticsMatters/nextflow-pcluster

InformaticsMatters

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Nextflow AWS Parallel Cluster Configuration

pipelines

Containerised components for cheminformatics and computational chemistry

docker-rdkit

Lightweight RDKit images for production deployment

openshift-jenkins-buildah-slave

A Jenkins CI/CD agent based on the Maven agent that contains buildah (plus other goodies)

squonk

Squonk platform and computational notebook

docking-validation

Validation studies for docking related studies

standardize-molecule

Utilities for SMILES analysis

virtual-screening

Virtual screening tools and Squonk2 jobs

rdkit

trigger-ci-action

A GitHub Action to trigger CI build

cookiecutter-ansible-kubernetes

A cookiecutter to create Kubernetes plays

rdock_docker

Docker build for rDock

dls-fragalysis-stack-kubernetes

Ansible playbooks and roles to deploy the Fragalysis Stack to Kubernetes

rdkit_cartridge

react-sci-components

Resusable react components for scientific applications

ansible-galaxy-cloud

Ansible play and roles to orchestrate the graph-processing cloud instance

trigger-awx-action

A GitHub Action that triggers execution of a named template on an AWX server

squonk2-data-manager-ui

Web UI for the Squonk Data Manager

squonk-react-mui-theme

Material UI theme used in Squonk's React applications

squonk2-data-manager-js-client

Generates a JS client and docs for the Squonk Data Manager API

fragnet

Fragment network tooling

ansible-okd-gpu

Ansible playbooks to configure an OKD (OpenShift) server for GPU workloads

ansible-infrastructure

Ansible logic for Kubernetes infrastructure provisioning

data-manager-job-template

Template repo for Data Manager Job implementations

docker-obabel

Dockerfile for Open Babel

kubernetes-to-puml

A Python 3 utility that converts cluster objects to a PlantUML diagram.

pipelines-obabel

Open Babel based pipelines

rdkit_java

RDKit with Java bindings

dls-fragalysis-stack-openshift

An OpenShift wrapper for Fragalysis Stack

docker-tomcat

docker_jupyter

camelish

Camel tools for chemistry and biology

squonk2-openapi-js-client-generator

TypeScript client generator for OpenAPI files. GitHub Action to generate, build & publish a client with docs!

fragmentor

Fragment network build optimisation

squonk2-account-server-js-client

Generates a JS client and docs for the Account Server API