XChemAlign

XChemAlign (XCA) is a suite of command line tools for crystallographic fragment screening that identifies groupings of bound small-molecule fragments and aligns protein structures and ccp4 maps into a common reference frame.

Getting started

XCA is typically run on fragment screening data that is collected by XChem at Diamond Light Source and subsequently uploaded to Fragalysis for analysis. If you are new to XCA, we recommend starting with the XChemAlign user guide to familiarise yourself with how it is run.

Documentation Pages

XChemAlign User Guide

XChemAlign Developer Guide

XChemAlign Algorithm Guide

GitHub release (latest SemVer including pre-releases)

Code style: black

test mypy

Tools to generate data suitable for loading into Fragalysis.

This supersedes Fragalysis-API.

Contributors:

  • Tim Dudgeon (Informatics Matters)

  • Conor Wild (Diamond)

  • Alan Christie (Informatics Matters)

  • Kalev Takis (Informatics Matters)