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    79 repositories

    • fragalysis-frontend

      Public
      The React, Redux frontend built by webpack
      JavaScript
      •
      Other
      •13•7•17•11•Updated Mar 12, 2025Mar 12, 2025

    • xchem-align

      Public
      Tools to generate input data for Fragalysis
      Python
      •
      Apache License 2.0
      •3•1•9•3•Updated Mar 12, 2025Mar 12, 2025

    • fragalysis-backend

      Public
      Django backend loader and Restful API for fragalysis server
      Python
      •
      Apache License 2.0
      •10•6•39•10•Updated Mar 12, 2025Mar 12, 2025

    • fragalysis

      Public
      The root repository for the Fragalysis Stack application - a 'base' for documentation
      Apache License 2.0
      •0•0•1•0•Updated Mar 11, 2025Mar 11, 2025

    • 3C_FFF

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Mar 10, 2025Mar 10, 2025

    • FFF_Template

      Public template
      Template repository for FFF projects
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Mar 7, 2025Mar 7, 2025

    • fragalysis-stack-kubernetes

      Public
      Ansible playbooks and roles to deploy the Fragalysis Stack to Kubernetes
      Jinja
      •4•0•0•0•Updated Mar 4, 2025Mar 4, 2025

    • metagrate

      Public
      metadata.csv migration between Fragalysis versions
      Python
      •0•0•1•0•Updated Mar 4, 2025Mar 4, 2025

    • fragalysis-stack

      Public
      Docker-compose stack for running fragalysis application
      Dockerfile
      •
      Apache License 2.0
      •7•3•0•0•Updated Mar 4, 2025Mar 4, 2025

    • CpKRS_FFF

      Public
      CpKRS FFF Campaign
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 24, 2025Feb 24, 2025

    • ligand_neighbourhood_alignment

      Public
      Python
      •
      Apache License 2.0
      •3•1•0•0•Updated Feb 13, 2025Feb 13, 2025

    • Zika_NS3_Helicase_FFF

      Public
      Zika_NS3_Helicase FFF campaign
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 12, 2025Feb 12, 2025

    • fragalysis-stack-behaviour-tests

      Public
      A repository of (experimental) BDD tests
      Python
      •0•0•0•0•Updated Feb 11, 2025Feb 11, 2025

    • fragalysis-keycloak

      Public
      A specialised keycloak container image
      FreeMarker
      •
      MIT License
      •2•0•0•0•Updated Feb 11, 2025Feb 11, 2025

    • XChemExplorer

      Public
      Python
      •13•7•72•0•Updated Feb 6, 2025Feb 6, 2025

    • CreoptixFitting

      Public
      fork of vanngocthuyla/gci for use at XChem
      Python
      •
      MIT License
      •1•0•0•0•Updated Feb 3, 2025Feb 3, 2025

    • fragalysis-package

      Public
      A repo for analysis of ensembles of protein-ligand complexes
      Python
      •
      Apache License 2.0
      •12•29•1•0•Updated Jan 30, 2025Jan 30, 2025

    • fragalysis-pymol-scripts

      Public
      Repository containing pymol scripts that are included in all Fragalysis downloads
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 28, 2025Jan 28, 2025

    • BusterReflectionsFixer

      Public
      Quick fix for Ryan's missing buster reflections values
      Python
      •
      MIT License
      •0•0•0•0•Updated Jan 9, 2025Jan 9, 2025

    • pdb-scrape

      Public
      Fetches necessary files from the protein data bank for collation and alignment with xchem-align
      Python
      •1•1•1•1•Updated Dec 11, 2024Dec 11, 2024

    • FragmentKnitwork

      Public
      Version of FragmentKnitwork maintained at XChem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•4•0•Updated Nov 25, 2024Nov 25, 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

    • 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
      •5•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