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...s, including [[high throughput screening]] and [[crystallographic fragment screening]].

* Simplest route: Make sure each model is aligned to its template and use the crystallographic ligand as the xtal-lig. A script to do this is available at /mnt/nfs/home/k ...er to choose an xtal-lig. This is usually done by visual inspection of the fragment clusters, but once prepared the xtal-lig file can be used for multiple alig