InformaticsMatters/squonk2-data-manager-workflow-engine

The Schema and Decoder for Data Manager Workflows

Language: Python - Size: 227 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

InformaticsMatters/docker-neo4j-ansible

Ansible Playbooks (and Roles) for docker-neo4j

Language: Jinja - Size: 104 KB - Last synced at: 4 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

InformaticsMatters/ansible-infrastructure

Ansible logic for Kubernetes infrastructure provisioning

Language: Jinja - Size: 616 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 0

InformaticsMatters/squonk2-data-manager-ui

Web UI for the Squonk Data Manager

Language: TypeScript - Size: 12.6 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 2 - Forks: 1

InformaticsMatters/eslint-config-squonk

ESLint config used by Squonk front-end apps

Language: JavaScript - Size: 378 KB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0

InformaticsMatters/sdf-parser Fork of Symeres/sdf-parser

Converts a sd file into a key value typescript object

Language: TypeScript - Size: 376 KB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-data-manager-jupyter-operator

A Kubernetes operator for Jupyer

Language: Python - Size: 172 KB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-openapi-js-client-generator

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

Language: JavaScript - Size: 537 KB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 1 - Forks: 0

InformaticsMatters/squonk2-account-server-js-client

Generates a JS client and docs for the Account Server API

Size: 3.91 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 1 - Forks: 0

InformaticsMatters/squonk2-data-manager-js-client

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

Size: 8.67 MB - Last synced at: 21 days ago - Pushed at: 21 days ago - Stars: 2 - Forks: 0

InformaticsMatters/squonk2-fastapi-ws-event-stream

A FastAPI (Python) implementation of the Squonk2 (AS) Event Streaming service

Language: Python - Size: 190 KB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-data-manager-job-operator

An arbitrary Job-execution operator for the Data Manager API

Language: Python - Size: 136 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk-react-mui-theme

Material UI theme used in Squonk's React applications

Language: TypeScript - Size: 676 KB - Last synced at: 22 days ago - Pushed at: about 1 month ago - Stars: 2 - Forks: 0

InformaticsMatters/fragmentor

Fragment network build optimisation

Language: Python - Size: 15.4 MB - Last synced at: 22 days ago - Pushed at: about 1 month ago - Stars: 2 - Forks: 1

InformaticsMatters/squonk2-data-manager-job-decoder

Provides decoding capabilities for Job definitions

Language: Python - Size: 84 KB - Last synced at: 3 days ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-protobuf

Informatics Matters cross-product protocol buffers

Language: Python - Size: 67.4 KB - Last synced at: 22 days ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

InformaticsMatters/virtual-screening

Virtual screening tools and Squonk2 jobs

Language: Python - Size: 28.6 MB - Last synced at: 22 days ago - Pushed at: 2 months ago - Stars: 5 - Forks: 1

InformaticsMatters/docker-rdkit

Lightweight RDKit images for production deployment

Language: Shell - Size: 139 KB - Last synced at: 22 days ago - Pushed at: 6 months ago - Stars: 34 - Forks: 10

InformaticsMatters/docker-neo4j

A specialised build of neo4j used by a number of projects

Language: Shell - Size: 171 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 4

InformaticsMatters/fragmentor-k8s-orchestration

Ansible playbooks for kubernetes deployment of the fragmentor

Language: Jinja - Size: 212 KB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk-frontend

Monorepo for all Squonk (v2) apps and libraries

Size: 32.2 KB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

InformaticsMatters/mini-apps-pose-viewer

Pose viewer

Language: TypeScript - Size: 9.8 MB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

InformaticsMatters/fragnet

Fragment network tooling

Language: Java - Size: 14.3 MB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0

InformaticsMatters/squonk2-data-manager-metadata

A metadata package for the Data Tier Data Manager service

Language: Python - Size: 757 KB - Last synced at: 16 days ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

InformaticsMatters/pipelines

Containerised components for cheminformatics and computational chemistry

Language: Python - Size: 60.6 MB - Last synced at: 22 days ago - Pushed at: almost 2 years ago - Stars: 36 - Forks: 19

InformaticsMatters/squonk2-chemaxon

Language: Java - Size: 796 KB - Last synced at: about 2 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0

InformaticsMatters/docker-keycloak

A specialised keycloak container image

Language: Dockerfile - Size: 19.5 KB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 2

InformaticsMatters/squonk2-python-cl-tools

Language: Python - Size: 86.9 KB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

InformaticsMatters/bandr-ansible

Ansible/AWX playbooks to support backup and recovery deployment

Language: Jinja - Size: 88.9 KB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

InformaticsMatters/trigger-awx

AWX Job execution utility based on the Tower CLI

Language: Shell - Size: 32.2 KB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

InformaticsMatters/fragnet-ansible

Ansible Playbooks (and Roles) to support fragnet

Language: Jinja - Size: 156 KB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

InformaticsMatters/discourse-ansible

An AWX-compliant deployment of Discourse

Language: Jinja - Size: 58.6 KB - Last synced at: 29 days ago - Pushed at: 6 months ago - Stars: 0 - Forks: 2

InformaticsMatters/squonk-ansible

Ansible playbooks and roles to deploy Squonk (to Kubernetes)

Language: Jinja - Size: 695 KB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

InformaticsMatters/xwiki_keycloak_sso

Single sign on for XWiki using Keycloak

Language: Java - Size: 10.5 MB - Last synced at: about 2 months ago - Pushed at: about 9 years ago - Stars: 1 - Forks: 0

InformaticsMatters/postgresql-ansible

A (simple) PostgreSQL deployment

Language: Jinja - Size: 34.2 KB - Last synced at: about 2 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0

InformaticsMatters/openapi-validator 📦

Language: Python - Size: 14.6 KB - Last synced at: 15 days ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-job-image-tag-checker-action

A GitHub Action to check Squonk2 Job container versions

Language: Python - Size: 26.4 KB - Last synced at: about 2 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-data-manager-job-tester

A test utility for Data Manager Job repositories

Language: Python - Size: 156 KB - Last synced at: 5 days ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-deck

A textual summary of Squonk2 environments

Language: Python - Size: 1.18 MB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-python-client

Data Manager API Utilities

Language: Python - Size: 248 KB - Last synced at: 2 days ago - Pushed at: 19 days ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk

Squonk platform and computational notebook

Language: Java - Size: 123 MB - Last synced at: 22 days ago - Pushed at: about 4 years ago - Stars: 8 - Forks: 3

InformaticsMatters/docker-obabel

Dockerfile for Open Babel

Language: Dockerfile - Size: 6.84 KB - Last synced at: about 2 months ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 1

InformaticsMatters/squonk2-jaqpot

A Squonk2 Data Manager Job Repository for Jaqpot model execution

Language: Python - Size: 99.3 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/trigger-repository-dispatch

A Python module to simplify creating GitHub repository dispatch events and payloads

Language: Python - Size: 15.6 KB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/k8s-deploy Fork of xied75/k8s-deploy

k8s deploy all in one

Language: Smarty - Size: 23.4 KB - Last synced at: about 1 year ago - Pushed at: over 9 years ago - Stars: 0 - Forks: 0

InformaticsMatters/docking-validation

Validation studies for docking related studies

Language: Nextflow - Size: 674 MB - Last synced at: 29 days ago - Pushed at: almost 4 years ago - Stars: 8 - Forks: 4

InformaticsMatters/public-models Fork of ntua-unit-of-control-and-informatics/public-models

This repository contains the code that is relevant to the training of the Jaqpot public models. These are 22 ML/AI models, trained on the data of the Therapeutics Data Commons ADME-Tox (ADMET) Benchmark group and are suitable for small molecule drug discovery.

Language: Python - Size: 2.65 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/nextflow-pcluster

Nextflow AWS Parallel Cluster Configuration

Language: Shell - Size: 14.1 MB - Last synced at: 22 days ago - Pushed at: about 2 years ago - Stars: 4 - Forks: 4

InformaticsMatters/squonk2-auto3d

Language: Python - Size: 79.1 KB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/RJSF-tester

RJSF with modified playground that parses YAML

Language: TypeScript - Size: 70.4 MB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/dls-fragalysis-stack-kubernetes 📦

Ansible playbooks and roles to deploy the Fragalysis Stack to Kubernetes

Language: Jinja - Size: 34.3 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 4

InformaticsMatters/rdkit_java

RDKit with Java bindings

Language: Java - Size: 25.4 KB - Last synced at: about 2 months ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 1

InformaticsMatters/standardize-molecule

Utilities for SMILES analysis

Language: Python - Size: 46.9 KB - Last synced at: 22 days ago - Pushed at: about 4 years ago - Stars: 5 - Forks: 2

InformaticsMatters/lab-xchemalign

Language: HTML - Size: 16.6 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

InformaticsMatters/openapi-validator-docker Fork of jamescooke/openapi-validator-docker

Docker image for IBM's OpenAPI validator

Size: 202 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/data-manager-job-template

Template repo for Data Manager Job implementations

Language: Python - Size: 73.2 KB - Last synced at: 2 months ago - Pushed at: 9 months ago - Stars: 1 - Forks: 1

InformaticsMatters/nginx-ansible

A simple Kubernetes (AWX-compliant) deployment of nginx

Language: Jinja - Size: 30.3 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/vite-single-file 📦

Language: TypeScript - Size: 40 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/trigger-awx-action

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

Language: Shell - Size: 15.6 KB - Last synced at: 17 days ago - Pushed at: 5 months ago - Stars: 2 - Forks: 0

InformaticsMatters/cookiecutter-ansible-kubernetes

A cookiecutter to create Kubernetes plays

Language: Jinja - Size: 57.6 KB - Last synced at: 22 days ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 1

InformaticsMatters/ansible-role-cert-manager

A basic ansible role to deploy the Kubernetes cert-manager

Language: Jinja - Size: 110 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/kubernetes-to-puml

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

Language: Python - Size: 9.77 KB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

InformaticsMatters/ansible-gizmos

Generally useful Ansible playbooks (and roles)

Language: Jinja - Size: 130 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/vercel-auth-test

A quick test repo to get nextjs auth working better on Vercel

Language: TypeScript - Size: 13.7 KB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-fragmenstein

Language: Python - Size: 301 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/pipelines-busybox

A flexibly 'dummy' pipeline for pipeline unit/functional testing

Language: Dockerfile - Size: 1000 Bytes - Last synced at: about 2 months ago - Pushed at: over 5 years ago - Stars: 0 - Forks: 0

InformaticsMatters/pipelines-obabel

Open Babel based pipelines

Language: Python - Size: 432 KB - Last synced at: about 2 months ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 1

InformaticsMatters/docker-pipelines-tester

A base image for pipeline testing

Language: Dockerfile - Size: 1.95 KB - Last synced at: about 2 months ago - Pushed at: almost 5 years ago - Stars: 0 - Forks: 0

InformaticsMatters/pipelines-utils-rdkit

Utilities for RDKit-based pipelines

Language: Python - Size: 71.3 KB - Last synced at: 13 days ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/pipelines-utils

Common utilities for all pipeline projects

Language: Groovy - Size: 397 KB - Last synced at: 11 days ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1

InformaticsMatters/rdock_docker

Docker build for rDock

Language: C++ - Size: 1.7 MB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 3 - Forks: 1

InformaticsMatters/ansible-role-infrastructure-user

An Ansible kubernetes Role to simplify the addition of users to the Informatics Matters infrastructure Keycloak

Language: Jinja - Size: 45.9 KB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/rdkit_cartridge

Language: CMake - Size: 12.7 KB - Last synced at: 29 days ago - Pushed at: over 7 years ago - Stars: 2 - Forks: 3

InformaticsMatters/trigger-ci-action

A GitHub Action to trigger CI build

Language: Python - Size: 18.6 KB - Last synced at: 22 days ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0

InformaticsMatters/docker-vina

Language: Python - Size: 1.73 MB - Last synced at: about 2 months ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/okd-orchestrator 📦

An Orchestrator for RedHat's OpenShift/OKD container runtime

Language: Python - Size: 9.1 MB - Last synced at: about 1 year ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 4

InformaticsMatters/fragalysis Fork of xchem/fragalysis 📦

A repo for analysis of ensembles of protein-ligand complexes

Language: Python - Size: 882 KB - Last synced at: about 1 year ago - Pushed at: about 5 years ago - Stars: 0 - Forks: 0

InformaticsMatters/dls-fragalysis-stack-openshift 📦

An OpenShift wrapper for Fragalysis Stack

Language: Python - Size: 53.7 MB - Last synced at: about 1 year ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 3

InformaticsMatters/fragalysis-api Fork of xchem/fragalysis-api

A python API for fragalysis (fragalysis.diamond.ac.uk)

Size: 27.3 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-data-manager-ui-ansible

Ansible (AWX) Kubernetes deployment scripts for the Mini-Apps Data-Tier UI

Language: Jinja - Size: 48.8 KB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

InformaticsMatters/pdb-format-support

PDB file support for the DataTier Manager service

Language: Python - Size: 16.6 KB - Last synced at: about 2 months ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0

InformaticsMatters/smi-format-support

A DataTier Format-Support Implementation for CSV

Language: Python - Size: 60.5 KB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

InformaticsMatters/sdf-format-support

A DataTier Format-Support Implementation for SDF

Language: Python - Size: 447 KB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

InformaticsMatters/data-manager-file-conversion-jobs

Data Manager job definitions for file conversions

Language: Python - Size: 183 KB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-data-manager-job-callback-server

A basic Data Manager Job Callback Server (Acts as a dummy receiver of callbacks)

Language: Python - Size: 7.81 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-data-manager-job-utilities

Python-based utilities for Data Manager Jobs

Language: Python - Size: 36.1 KB - Last synced at: 13 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-admin

An admin TUI for Squonk2 environments

Language: Python - Size: 860 KB - Last synced at: 13 days ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-smartcyp

Cytochrome P450 predictions using SmartCYP

Language: Java - Size: 531 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

InformaticsMatters/squonk2-cdk

CDK jobs

Language: Java - Size: 577 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1

InformaticsMatters/portal

lac portal

Language: JavaScript - Size: 183 MB - Last synced at: about 2 months ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0

InformaticsMatters/code-repository-development-stages

Size: 28.3 KB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

InformaticsMatters/openshift-jenkins-buildah-slave

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

Size: 21.5 KB - Last synced at: 22 days ago - Pushed at: about 6 years ago - Stars: 13 - Forks: 5

InformaticsMatters/ansible-galaxy-cloud

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

Language: Python - Size: 169 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1

InformaticsMatters/docker-volume-replicator

A small image that replicates a (kubernetes) volume

Language: Shell - Size: 29.3 KB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

InformaticsMatters/bandr

(PostgreSQL) Backup and recovery container images (OpenShift)

Language: Python - Size: 171 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 1

InformaticsMatters/react-sci-components

Resusable react components for scientific applications

Language: TypeScript - Size: 9.9 MB - Last synced at: 14 days ago - Pushed at: about 2 years ago - Stars: 2 - Forks: 0

InformaticsMatters/docker-tomcat

Language: Java - Size: 11.7 MB - Last synced at: about 2 months ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

InformaticsMatters/galaxy-patch

An Ansible playbook to patch our Galaxy cluster

Language: Python - Size: 82 KB - Last synced at: about 2 months ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

InformaticsMatters/crone

A cron-driven rclone utility image

Language: Dockerfile - Size: 13.7 KB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0

InformaticsMatters/discourse

Language: Dockerfile - Size: 10.7 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0