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The user inserts a special command in the SHELXL .res file \nand the DSR program reads this information to put a molecule or fragment with the desired atoms on the position \nof the target atoms or q-peaks in the unit cell. Bond restraints can be either applied from the database to the molecule \nor automatically generated.\n\n* [The homepage](https://dkratzert.de/dsr.html)\n\nI apologize for the messy code. This was my first bigger project...\n\nYou have either a command line version:\n```\nC:\\Users\\daniel\u003edsr\n----------------------------------------------------- D S R - v238 -------------------------------------\nDisordered Structure Refinement (DSR)\n\nExample DSR .res file command line:\nREM DSR PUT/REPLACE \"Fragment\" WITH C1 C2 C3 ON Q1 Q2 Q3 PART 1 OCC -21 =\n  RESI DFIX\n---------------------------------------------------------------------------------------------------------\n   PUT:     Just put the fragment source atoms here.\n   REPLACE: Replace atoms of PART 0 in 1.3 A distance around target atoms.\n---------------------------------------------------------------------------------------------------------\n\noptional arguments:\n  -h, --help            show this help message and exit\n  -r \"res file\" [\"res file\" ...]\n                        res file with DSR command\n  -re \"res file\" [\"res file\" ...]\n                        res file with DSR command (write restraints to external file)\n  -e \"fragment\"         export fragment as .res/.png file\n  -c \"fragment\"         export fragment to clipboard\n  -t                    inverts the current fragment\n  -i \"tgz file\"         import a fragment from GRADE (needs .tgz file)\n  -l                    list names of all database entries\n  -s \"string\"           search the database for a name\n  -g                    keep group rigid (no restraints)\n  -u                    Update DSR to the most current version\n  -n                    do not refine after fragment transfer\n```\n\nOr a graphical user interface in [ShelXle](https://www.shelxle.org/shelx/eingabe.php):\n\n![DSR main window](https://github.com/dkratzert/DSR/blob/master/pictures/dsr_shelxle.png?raw=true)\n\n![DSR editor](https://github.com/dkratzert/DSR/blob/master/pictures/dsr_editor.png?raw=true)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdkratzert%2Fdsr","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdkratzert%2Fdsr","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdkratzert%2Fdsr/lists"}