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    69 repositories

    • ligand_neighbourhood_alignment

      Public
      Python
      •
      Apache License 2.0
      •3•1•0•1•Updated Nov 22, 2024Nov 22, 2024

    • metagrate

      Public
      metadata.csv migration between Fragalysis versions
      Python
      •0•0•1•0•Updated Nov 21, 2024Nov 21, 2024

    • XChemExplorer

      Public
      Python
      •13•7•72•0•Updated Nov 21, 2024Nov 21, 2024

    • pdb-scrape

      Public
      Fetches necessary files from the protein data bank for collation and alignment with xchem-align
      Python
      •1•1•1•1•Updated Nov 21, 2024Nov 21, 2024

    • xchem-align

      Public
      Tools to generate input data for Fragalysis
      Python
      •
      Apache License 2.0
      •3•1•9•3•Updated Nov 21, 2024Nov 21, 2024

    • fragalysis-backend

      Public
      Django backend loader and Restful API for fragalysis server
      Python
      •
      Apache License 2.0
      •11•6•39•9•Updated Nov 15, 2024Nov 15, 2024

    • fragalysis-stack-kubernetes

      Public
      Ansible playbooks and roles to deploy the Fragalysis Stack to Kubernetes
      Jinja
      •4•0•0•0•Updated Nov 14, 2024Nov 14, 2024

    • FragmentKnitwork

      Public
      Version of FragmentKnitwork maintained at XChem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•4•0•Updated Nov 13, 2024Nov 13, 2024

    • fragalysis-stack

      Public
      Docker-compose stack for running fragalysis application
      Dockerfile
      •
      Apache License 2.0
      •7•3•0•0•Updated Nov 8, 2024Nov 8, 2024

    • fragalysis-frontend

      Public
      The React, Redux frontend built by webpack
      JavaScript
      •
      Other
      •13•8•17•11•Updated Nov 4, 2024Nov 4, 2024

    • formulatrix_pipe

      Public
      pipeline for formulatrix imagers and ranking
      Python
      •1•3•2•1•Updated Sep 5, 2024Sep 5, 2024

    • longhorn-monitoring

      Public
      0•0•0•0•Updated May 13, 2024May 13, 2024

    • xchemalign

      Public
      Python
      •
      Apache License 2.0
      •3•0•0•3•Updated May 8, 2024May 8, 2024

    • pycule

      Public
      Python
      •0•2•0•0•Updated Dec 4, 2023Dec 4, 2023

    • fragalysis

      Public
      A repo for analysis of ensembles of protein-ligand complexes
      Python
      •
      Apache License 2.0
      •12•29•1•0•Updated Nov 16, 2023Nov 16, 2023

    • dls-fragalysis-stack-kubernetes

      Public
      Ansible playbooks and roles to deploy the Fragalysis Stack to Kubernetes
      HTML
      •4•0•0•0•Updated Nov 7, 2023Nov 7, 2023

    • sample_bond_ed

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•2•Updated Oct 27, 2023Oct 27, 2023

    • fragalysis-api

      Public
      A python API for fragalysis (fragalysis.diamond.ac.uk)
      Jupyter Notebook
      •
      Other
      •6•11•21•3•Updated May 22, 2023May 22, 2023

    • pipeline

      Public
      Python
      •
      Apache License 2.0
      •8•0•24•5•Updated Dec 2, 2022Dec 2, 2022

    • XChemReview

      Public
      Shiny App to collect responses for XChem Experiments
      R
      •0•0•37•0•Updated May 6, 2022May 6, 2022

    • nglShiny

      Public
      Alexander Rose's nglviewer as an R/Shiny widget
      JavaScript
      •
      Apache License 2.0
      •1•0•0•0•Updated Apr 11, 2022Apr 11, 2022

    • opentrons

      Public
      Library of tools to make opentrons based liquid handling for reactions simple
      Python
      •
      Apache License 2.0
      •2•3•1•1•Updated Jan 21, 2022Jan 21, 2022

    • enamine-real-search

      Public
      Wrapper around similarity and substructure searching functionality on enaminestore.com
      Jupyter Notebook
      •0•6•0•0•Updated Dec 10, 2021Dec 10, 2021

    • strucbio_practical

      Public
      Material for Structural Biology practical - 4th December 2020
      Jupyter Notebook
      •1•2•0•0•Updated Dec 3, 2021Dec 3, 2021

    • hotspots

      Public
      JavaScript
      •0•1•0•0•Updated Nov 30, 2021Nov 30, 2021

    • xchem_db

      Public
      stand-alone repo for XChem DB schema, written in Django
      Python
      •0•1•5•4•Updated Nov 29, 2021Nov 29, 2021

    • FragalysisPrep

      Public
      Docker Containers and instructions on how to run Fragalysis-api and XChemreview to get data into Fragalysis!
      Dockerfile
      •0•0•2•0•Updated Sep 24, 2021Sep 24, 2021

    • localXCR

      Public
      A lite-weight locally hosted version of XChemReview for Fragalysis Aficionados
      R
      •1•0•0•0•Updated Sep 20, 2021Sep 20, 2021

    • pandda_gemmi

      Public
      Python
      •2•0•0•0•Updated Sep 14, 2021Sep 14, 2021

    • ispyb_dja

      Public
      Python
      •0•0•0•0•Updated Jun 21, 2021Jun 21, 2021