{"added":null,"apiVersion":1,"behindSince":"2026-08-06","buildDepends":[],"categories":["science"],"comment":"Graphical user interface for small-molecule structure refinement","compare":null,"dependentCount":null,"description":"ShelXle is a graphical user interface for SHELXL, currently the most widely used\nprogram for small-molecule structure refinement. It combines an editor with\nsyntax highlighting for the SHELXL-associated .ins (input) and .res (output)\nfiles with an interactive graphical display for visualization of a\nthree-dimensional structure including the electron density (Fo) and difference\ndensity (Fo-Fc) maps. Special features of ShelXle include intuitive atom\n(re-)naming, a strongly coupled editor, structure visualization in various mono\nand stereo modes, and a novel way of displaying disorder extending over special\npositions. ShelXle is completely compatible with all features of SHELXL and is\nwritten entirely in C++ using the Qt and FFTW libraries. It is available at no\ncost for Windows, Linux and Mac-OS X and as source code.","flavors":[],"html":"https://daemonports.org/dragonfly/science/shelxle/","kind":"port","lastUpdate":null,"license":["LGPL21"],"maintainer":"yuri@FreeBSD.org","name":"shelxle","newest":false,"newestVersion":"1.0.1861","noVulnData":false,"origin":"science/shelxle","otherSystems":[{"maintainer":"yuri@FreeBSD.org","newest":true,"origin":"science/shelxle","path":"/science/shelxle/","system":"FreeBSD","updated":"2026-10-05","version":"1.0.1861"},{"behindSince":"2026-10-05","maintainer":"yuri@FreeBSD.org","noVulnData":true,"origin":"science/shelxle","path":"","system":"HardenedBSD","version":"1.0.1818"},{"behindSince":"2026-10-05","maintainer":"yuri@FreeBSD.org","noVulnData":true,"origin":"science/shelxle","path":"","system":"GhostBSD","version":"1.0.1818"}],"packages":null,"pkgName":"shelxle-1.0.1703","related":null,"repository":"DPorts","requiredBy":[],"requiredByCount":0,"runDepends":["devel/qt6-base","graphics/libglvnd","lang/gcc11"],"status":null,"system":"dragonfly","systemLabel":"DragonFly","version":"1.0.1703","versions":null,"vulnerabilities":null,"www":"https://www.shelxle.org/shelx/eingabe.php"}