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