Pinned Repositories
docker-rdkit
Lightweight RDKit images for production deployment
docking-validation
Validation studies for docking related studies
nextflow-pcluster
Nextflow AWS Parallel Cluster Configuration
openshift-jenkins-buildah-slave
A Jenkins CI/CD agent based on the Maven agent that contains buildah (plus other goodies)
pipelines
Containerised components for cheminformatics and computational chemistry
pipelines-utils
Common utilities for all pipeline projects
rdkit
RDkit build
squonk
Squonk platform and computational notebook
standardize-molecule
Utilities for SMILES analysis
virtual-screening
Virtual screening tools and Squonk2 jobs
Informatics Matters Ltd's Repositories
InformaticsMatters/docker-rdkit
Lightweight RDKit images for production deployment
InformaticsMatters/virtual-screening
Virtual screening tools and Squonk2 jobs
InformaticsMatters/trigger-ci-action
A GitHub Action to trigger CI build
InformaticsMatters/squonk2-data-manager-js-client
Generates a JS client and docs for the Squonk Data Manager API
InformaticsMatters/squonk2-data-manager-ui
Web UI for the Squonk Data Manager
InformaticsMatters/ansible-infrastructure
Ansible logic for Kubernetes infrastructure provisioning
InformaticsMatters/data-manager-job-template
Template repo for Data Manager Job implementations
InformaticsMatters/fragmentor
Fragment network build optimisation
InformaticsMatters/squonk2-account-server-js-client
Generates a JS client and docs for the Account Server API
InformaticsMatters/squonk2-openapi-js-client-generator
TypeScript client generator for OpenAPI files. GitHub Action to generate, build & publish a client with docs!
InformaticsMatters/bandr
(PostgreSQL) Backup and recovery container images (OpenShift)
InformaticsMatters/eslint-config-squonk
ESLint config used by Squonk front-end apps
InformaticsMatters/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.
InformaticsMatters/RJSF-tester
RJSF with modified playground that parses YAML
InformaticsMatters/smokeping-prober-ansible
Ansible scripts to deploy SmokePing
InformaticsMatters/squonk-frontend
Monorepo for all Squonk (v2) apps and libraries
InformaticsMatters/squonk2-auto3d
InformaticsMatters/squonk2-chemaxon
InformaticsMatters/squonk2-data-manager-job-decoder
Provides decoding capabilities for Job definitions
InformaticsMatters/squonk2-data-manager-job-tester
A test utility for Data Manager Job repositories
InformaticsMatters/squonk2-data-manager-job-utilities
Python-based utilities for Data Manager Jobs
InformaticsMatters/squonk2-data-manager-metadata
A metadata package for the Data Tier Data Manager service
InformaticsMatters/squonk2-data-manager-ui-ansible
Ansible (AWX) Kubernetes deployment scripts for the Mini-Apps Data-Tier UI
InformaticsMatters/squonk2-deck
A textual summary of Squonk2 environments
InformaticsMatters/squonk2-jaqpot
A Squonk2 Data Manager Job Repository for Jaqpot model execution
InformaticsMatters/squonk2-job-image-tag-checker-action
A GitHub Action to check Squonk2 Job container versions
InformaticsMatters/squonk2-protobuf
Informatics Matters cross-product protocol buffers
InformaticsMatters/squonk2-python-cl-tools
InformaticsMatters/squonk2-python-client
Data Manager API Utilities
InformaticsMatters/trigger-repository-dispatch
A Python module to simplify creating GitHub repository dispatch events and payloads