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    39 repositories

    • MDStudio_gromacs

      Public
      MDStudio interface to gromacs
      Python
      •
      Apache License 2.0
      •2•1•5•1•Updated Oct 25, 2023Oct 25, 2023

    • MDStudio

      Public
      A general framework for microservice based distributed applications
      sciencemolecular-dynamicsscientific-computingmicroservice-frameworkpythoncrossbar
      Python
      •
      Apache License 2.0
      •0•12•44•0•Updated Dec 20, 2019Dec 20, 2019

    • MDStudio_pylie

      Public
      python implementation of the LIE methods
      Python
      •
      Apache License 2.0
      •0•2•0•0•Updated Dec 19, 2019Dec 19, 2019

    • MDStudio_examples

      Public
      Various examples for working with MDStudio
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • MDStudio_docker3

      Public
      python3 mdstudio configuration to create a docker image
      Dockerfile
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • MDStudio_ATB

      Public
      MDStudio interface to Automatic Topology Builder (ATB) server
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • MDStudio_amber

      Public
      MDStudio interface to Amber
      componentsamberlie
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • MDInteract

      Public
      Python
      •
      Apache License 2.0
      •5•6•1•0•Updated Dec 18, 2019Dec 18, 2019

    • common_resources

      Public
      This repository contains common definitions/schemas that can be used by all microservices
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • MDStudio_cli

      Public
      Command line interface for MDStudio
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • MDStudio_workflow

      Public
      MDStudio WAMP microservice driven workflow management
      Python
      •
      Apache License 2.0
      •0•0•3•0•Updated Dec 18, 2019Dec 18, 2019

    • MDStudio_propka

      Public
      MDStudio interface to PROPKA prediction of pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 16, 2019Dec 16, 2019

    • MDStudio_SMARTCyp

      Public
      SMARTCyp site of metabolism prediction in MDStudio
      Python
      •
      Apache License 2.0
      •1•7•0•0•Updated Dec 16, 2019Dec 16, 2019

    • MDStudio_haddock

      Public
      MDStudio interface to Haddock docking web server
      Python
      •
      Apache License 2.0
      •0•0•1•0•Updated Dec 13, 2019Dec 13, 2019

    • MDStudio_structures

      Public
      Structure based cheminformatics tools service for MDStudio
      Python
      •
      Apache License 2.0
      •1•2•4•1•Updated Dec 13, 2019Dec 13, 2019

    • MDStudio_docker_conda

      Public
      mdstudio docker container based on conda
      Dockerfile
      •
      Apache License 2.0
      •0•0•0•0•Updated Nov 25, 2019Nov 25, 2019

    • MDStudio_topology

      Public
      MDStudio component wrapping topology parsers and writers
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Nov 13, 2019Nov 13, 2019

    • MDStudio_plants_docking

      Public
      MDStudio interface to docking using plants
      Python
      •
      Apache License 2.0
      •0•1•1•0•Updated Oct 8, 2019Oct 8, 2019

    • charge_assign

      Public
      Assigns partial atomic charges based on a repository of atom neighborhoods
      Python
      •
      Apache License 2.0
      •1•1•0•0•Updated Sep 9, 2019Sep 9, 2019

    • cerise

      Public
      A REST service for running CWL workflows on remote clusters
      Python
      •
      Other
      •1•7•11•0•Updated May 29, 2019May 29, 2019

    • cerise-client

      Public
      A simple Python client library for the Cerise job running service
      Python
      •
      Apache License 2.0
      •0•1•4•0•Updated May 28, 2019May 28, 2019

    • cerise-manager

      Public
      A manager for containerised Cerise instances
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated May 28, 2019May 28, 2019

    • cerise-mdstudio-mock

      Public
      A mock specialisation for cerise-mdstudio that always returns the same results
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Mar 2, 2019Mar 2, 2019

    • cerise-mdstudio-gt-gpu

      Public
      A Cerise mdstudio specialisation for running with GPUs on the GT cluster
      Dockerfile
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 30, 2019Jan 30, 2019

    • cerise-mdstudio-lisa

      Public
      A specialisation of cerise for MDStudio and LISA Surf supercomputer
      Shell
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 30, 2019Jan 30, 2019

    • cerise-mdstudio-base

      Public
      Base specialisation for Cerise mdstudio specialisations
      Shell
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 30, 2019Jan 30, 2019

    • cerise-mdstudio-das5

      Public
      A specialisation of cerise for MDStudio and DAS5
      C++
      •
      Apache License 2.0
      •0•0•3•0•Updated Jan 23, 2019Jan 23, 2019

    • cerise-mdstudio-gt

      Public
      A specialisation of Cerise for MDStudio and GT
      Shell
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 23, 2019Jan 23, 2019

    • cwltiny

      Public
      A tiny workflow runner with partial CWL support
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 6, 2019Jan 6, 2019

    • cerise-mdstudio-share-data

      Public
      Docker volume containing share information between mdstudio containers
      Shell
      •
      Apache License 2.0
      •0•0•1•0•Updated Nov 6, 2018Nov 6, 2018