![]() ![]() icons => folder containing the icons for the sketcher jquery-ui-1.8.7. => jQuery UI Javascript (packed) jquery-ui-1.8.7.custom.css => jQuery UI CSS images => folder containing the corresponding images for the jQuery UI CSS sketcher => folder containing the SketcherCanvas plugin ChemDoodleWeb.js => ChemDoodle Web Components library Javascript (packed) ChemDoodleWeb-libs.js => Third party Javascript dependencies (packed) ChemDoodleWeb.css => Basic CSS file for the library install => folder containing the resources to use ChemDoodle Web Components spectra => folder containing spectral data molecules => folder containing structural data data => folder containing chemical data COPYING.txt => GNU GPL Version 3 license The complete license is provided in the COPYING.txt file of this download.Īlso note that the SketcherCanvas icons (in the install/sketcher/icons folder) are iChemLabs Proprietary and may only be used in projects using ChemDoodle Web Components.Ĭontact us for alternate licensing options: This means that your websites do NOT need to be released under GPL if you call the ChemDoodle Web Components library, unless that HTML page is part of a commercial product you are distributing. If you do not wish to do so, delete this exception statement from your version." If you modify this code, you may extend this exception to your version of the code, but you are not obligated to do so. ![]() "As a special exception to the GPL, any HTML file in a public website or any free web service which merely makes function calls to this code, and for that purpose includes it by reference, shall be deemed a separate work for copyright law purposes. The ChemDoodle Web Components library is licensed under version 3 of the GNU GENERAL PUBLIC LICENSE with the following exception: This library also has complete access to the entire ChemDoodle desktop API through AJAX, allowing for quick access to one of the most robust chemical graphics and informatics packages in existence directly through Javascript. Beyond graphics, this tool provides a framework for user interaction to create dynamic applications through web browsers, desktop platforms and mobile devices such as the iPhone, iPad and Android devices. ChemDoodle Web Components allow the wielder to present publication quality 2D and 3D graphics and animations for chemical structures, reactions and spectra. The Molecular Modeling Basics Electronic Color Sup.The ChemDoodle Web Components library is a pure Javascript chemical graphics and cheminformatics library derived from the ChemDoodle(TM) application and produced by iChemLabs.ChemDoodle Web Components: 2D to 3D and MolGrabber.Lastly, iChemLabs has also made another very useful site where you can go directly from the name to the 3D structure (though here you don't have access to the coordinates). Also, it is a lot of fun to draw the 2D molecules on the iPad! But the 3D model does not work in mobile Safari yet. Second, the site is a great tool for showing/learning the connection been nomenclature and structure (what's the difference between 1-butene and 2-butene?), as well as the connection between 2D and 3D structure (cyclohexane is not flat like benzene!).Ĭurrently, in order to see the 3D model you need to use the Chrome or Firefox 4 browser. *Also, there is actually an easier way as explained in the comments. UPDATE: Kevin has informed me that the coordinates you get are the 2D coordinates from the sketcher. In the screencast I show how to save the file and load it into Avogadro for minimization and GAMESS input file generation. And of course you can modify the structure further, using aspirin as a starting point. generate the coordinates of), say, aspirin, than typing "aspirin". I have written about " 2D to 3D building" before, but what makes this site special is the integration with MolGrabber combined with Chemical Indentifier Resolver by Markus Sitzmann, which generates 3D coordinates.įirst, I can't think of an easier way* to build (i.e. Kevin Theisen and his colleagues over at iChemLabs have made a very useful web page that is both a great builder and a great educational tool.
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