Pinned Repositories
cerise
A REST service for running CWL workflows on remote clusters
cerise-client
A simple Python client library for the Cerise job running service
cerise-mdstudio-share-data
Docker volume containing share information between mdstudio containers
charge_assign
Assigns partial atomic charges based on a repository of atom neighborhoods
MDInteract
MDStudio
A general framework for microservice based distributed applications
MDStudio_gromacs
MDStudio interface to gromacs
MDStudio_pylie
python implementation of the LIE methods
MDStudio_SMARTCyp
SMARTCyp site of metabolism prediction in MDStudio
MDStudio_structures
Structure based cheminformatics tools service for MDStudio
MD-Studio's Repositories
MD-Studio/MDStudio
A general framework for microservice based distributed applications
MD-Studio/cerise
A REST service for running CWL workflows on remote clusters
MD-Studio/MDStudio_SMARTCyp
SMARTCyp site of metabolism prediction in MDStudio
MD-Studio/MDInteract
MD-Studio/MDStudio_pylie
python implementation of the LIE methods
MD-Studio/MDStudio_structures
Structure based cheminformatics tools service for MDStudio
MD-Studio/cerise-client
A simple Python client library for the Cerise job running service
MD-Studio/charge_assign
Assigns partial atomic charges based on a repository of atom neighborhoods
MD-Studio/MDStudio_gromacs
MDStudio interface to gromacs
MD-Studio/MDStudio_plants_docking
MDStudio interface to docking using plants
MD-Studio/cerise-mdstudio-share-data
Docker volume containing share information between mdstudio containers
MD-Studio/cerise-manager
A manager for containerised Cerise instances
MD-Studio/cerise-mdstudio-base
Base specialisation for Cerise mdstudio specialisations
MD-Studio/cerise-mdstudio-das5
A specialisation of cerise for MDStudio and DAS5
MD-Studio/cerise-mdstudio-gt
A specialisation of Cerise for MDStudio and GT
MD-Studio/cerise-mdstudio-gt-gpu
A Cerise mdstudio specialisation for running with GPUs on the GT cluster
MD-Studio/cerise-mdstudio-lisa
A specialisation of cerise for MDStudio and LISA Surf supercomputer
MD-Studio/cerise-mdstudio-mock
A mock specialisation for cerise-mdstudio that always returns the same results
MD-Studio/common_resources
This repository contains common definitions/schemas that can be used by all microservices
MD-Studio/cwltiny
A tiny workflow runner with partial CWL support
MD-Studio/MDStudio_amber
MDStudio interface to Amber
MD-Studio/MDStudio_ATB
MDStudio interface to Automatic Topology Builder (ATB) server
MD-Studio/MDStudio_cli
Command line interface for MDStudio
MD-Studio/MDStudio_docker3
python3 mdstudio configuration to create a docker image
MD-Studio/MDStudio_docker_conda
mdstudio docker container based on conda
MD-Studio/MDStudio_examples
Various examples for working with MDStudio
MD-Studio/MDStudio_haddock
MDStudio interface to Haddock docking web server
MD-Studio/MDStudio_propka
MDStudio interface to PROPKA prediction of pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure
MD-Studio/MDStudio_topology
MDStudio component wrapping topology parsers and writers
MD-Studio/MDStudio_workflow
MDStudio WAMP microservice driven workflow management