Skip to content

@xchem XChem

Change the repository type filter

All

    Repositories list

    117 repositories

    • syndirella

      Public
      Generates and scores synthetically tractable elaborations from fragment screens
      Python
      •
      MIT License
      •5•0•0•0•Updated Apr 21, 2026Apr 21, 2026

    • fragalysis-stack-stress-tests

      Public
      Simple stress-tests for the Fragalysis Stack
      Python
      •
      MIT License
      •0•0•0•0•Updated Apr 21, 2026Apr 21, 2026

    • fragalysis-backend

      Public
      Django backend loader and Restful API for fragalysis server
      Python
      •
      Apache License 2.0
      •11•6•39•12•Updated Apr 21, 2026Apr 21, 2026

    • xchem-align

      Public
      Tools to generate input data for Fragalysis
      Python
      •
      Apache License 2.0
      •5•3•9•5•Updated Apr 21, 2026Apr 21, 2026

    • fragalysis

      Public
      The root repository for the Fragalysis Stack application - a 'base' for documentation
      Python
      •
      Apache License 2.0
      •2•0•1•2•Updated Apr 20, 2026Apr 20, 2026

    • fragalysis-stack

      Public
      Docker-compose stack for running fragalysis application
      Dockerfile
      •
      Apache License 2.0
      •7•3•0•0•Updated Apr 17, 2026Apr 17, 2026

    • XtalControl

      Public
      A program for analysing and visualising the results of protein crystallography soaks that test for protein crystal survival of reagents and crude reaction mixtu…
      HTML
      •0•0•0•0•Updated Apr 17, 2026Apr 17, 2026

    • PanDDA2

      Public
      Python
      •
      Other
      •6•0•0•0•Updated Apr 16, 2026Apr 16, 2026

    • sensofit

      Public
      Jupyter Notebook
      •0•0•7•0•Updated Apr 16, 2026Apr 16, 2026

    • fragalysis-stack-kubernetes

      Public
      Ansible playbooks and roles to deploy the Fragalysis Stack to Kubernetes
      Jinja
      •4•0•0•0•Updated Apr 15, 2026Apr 15, 2026

    • PanDDA2Tests

      Public
      Tests for PanDDA 2
      Python
      •0•0•0•0•Updated Apr 7, 2026Apr 7, 2026

    • xaidar

      Public
      XChem AI Data Archiver
      Jupyter Notebook
      •0•0•0•0•Updated Apr 6, 2026Apr 6, 2026

    • fragalysis-frontend

      Public
      The React, Redux frontend built by webpack
      JavaScript
      •
      Other
      •13•7•17•11•Updated Apr 4, 2026Apr 4, 2026

    • fragalysis-target-access-authenticator-python-client

      Public
      A simple client to simplify access to an authenticator
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Mar 31, 2026Mar 31, 2026

    • OpenbindModelSelection

      Public
      A respository for selecting which models to progress from automated Diff2IR pipelines such as PanDDA 2 and Pipedream
      Python
      •0•0•0•0•Updated Mar 24, 2026Mar 24, 2026

    • HIPPO

      Public
      Hit Interaction Profiling for Progression Optimisation
      Python
      •
      MIT License
      •6•0•0•0•Updated Mar 19, 2026Mar 19, 2026

    • Knitwork

      Public
      Knitwork is a complete refactor of FragmentKnitwork, with a new CLI and Python module built on the same queries, and is the one used in the Squonk job.
      Python
      •1•0•5•1•Updated Mar 13, 2026Mar 13, 2026

    • BulkDock

      Public
      💪 BulkDock: Manage batches of Fragmenstein restrained protein-ligand docking jobs
      Python
      •
      MIT License
      •2•0•0•0•Updated Mar 12, 2026Mar 12, 2026

    • MolParse

      Public
      A python package for parsing, modifying, and analysis of molecular structure files.
      Python
      •1•0•0•0•Updated Mar 11, 2026Mar 11, 2026

    • Fragmenstein

      Public
      mwinokan maintained fork of Fragmenstein
      Python
      •
      MIT License
      •21•0•0•0•Updated Mar 11, 2026Mar 11, 2026

    • fragutils

      Public
      A repo for analysis of ensembles of protein-ligand complexes
      Python
      •
      Apache License 2.0
      •12•30•1•0•Updated Mar 11, 2026Mar 11, 2026

    • FragmentKnitwork

      Public archive
      xchem/FragmentKnitwork is a fork of Steph’s repo with some fixes to support use for FFF on the old bastion graph deployment. This and the original repo have a l…
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•4•0•Updated Mar 6, 2026Mar 6, 2026

    • openbind-rescore

      Public
      A pipeline for rescoring OpenBind compounds generated from placed Fragmenstein merges
      Python
      •1•0•0•0•Updated Mar 6, 2026Mar 6, 2026

    • XChemExplorer

      Public
      Python
      •16•10•72•0•Updated Mar 5, 2026Mar 5, 2026

    • valco-switch

      Public
      Python
      •0•0•0•0•Updated Mar 4, 2026Mar 4, 2026

    • fragalysis-loader

      Public
      Django backend loader for fragalysis app
      Python
      •
      Apache License 2.0
      •4•1•3•1•Updated Mar 1, 2026Mar 1, 2026

    • fragalysis-database

      Public
      A PG-Vector based variant of the IM RDKit cartridge
      Dockerfile
      •1•0•0•0•Updated Feb 27, 2026Feb 27, 2026

    • MoleculeAnnotator

      Public
      An Electron version of the Moorhen molecular graphics program.
      TypeScript
      •3•0•0•0•Updated Feb 25, 2026Feb 25, 2026

    • trunk-based-development

      Public
      A repository for xchem trunk-based development practices
      0•0•0•0•Updated Feb 20, 2026Feb 20, 2026

    • multi-echo-plate-prep

      Public
      Echo Transfer Processor for multi-plate sample preparation
      Jupyter Notebook
      •0•0•0•0•Updated Feb 18, 2026Feb 18, 2026
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.