![]() The options object is just a generic object that contains names and values for options. options - is an object that contains the option name/value pairs, as covered in the next section.height - defines the height of the SketcherCanvas in pixels.width - defines the width of the SketcherCanvas in pixels.name - is the id of the component in the HTML page.To initialize it, we just call its constructor, which places it into the HTML page: new ChemDoodle.SketcherCanvas(name, width, height, options) The SketcherCanvas class is a child of the Canvas class, so working with it is the same as with working with any other Canvas in the ChemDoodle Web Components library. Please note that the ChemDoodleWeb-uis.js icons (that you see in the toolbars) are iChemLabs Proprietary and may only be used in projects using ChemDoodle Web Components. The icons for the sketcher are embedded directly in the ChemDoodleWeb-uis.js file source itself as data URIs, so there is no need to host those images. This folder should be placed in the same folder that the jQuery UI CSS file is placed on your server. This folder is called images and contains the corresponding images for the jQuery UI CSS file. In addition to the three additional URI resources required by the sketcher, there is one folder of images provided in the uis folder of the download. jQuery UI requires the CSS file provided and the JavaScript library is included in the ChemDoodle scope through the ChemDoodleWeb-uis.js file. This plugin requires one library, jQuery UI, that powers the interface elements of the sketcher. The SketcherCanvas class is provided in the ChemDoodleWeb-uis.js file. In order to use the SketcherCanvas class, you need to link a few additional files as URI resources on your webpage that are provided in the uis folder of the ChemDoodle Web Components download: To simplify the ChemDoodle Web Components library, the SketcherCanvas component is provided as a plugin with other components needing a more advanced user interface. It is comprised of the following sections: This page is more complex than others to cover the functionality of the sketcher. This is the most professional web based sketcher available, as expected from the universal chemical drawing standard, and it is free and open source under the GPL license! There is also a Single Molecule Sketcher option, to optimize the sketcher for drawing only a single molecule, which is very convenient for a number of applications. It is built from the ChemDoodle desktop application and optimized for both desktop browsers and mobile devices. ![]() sy2), Tripos Sybyl Line Notation (.sln), Beilstein ROSDAL (.ros), XYZ Files (.The SketcherCanvas component is a complete and full-featured chemical sketcher. mmod), Schrödinger Maestro (.mae), Standard Molecular Data (.smd), Tripos Mol2 (.mol2. ent), RCSB Protein Data Bank Markup Language (.xml. mmcif), RCSB MacroMolecular Transmission Format (.mmtf), RCSB Protein Data Bank Files (.pdb. rd), MDL RXNFiles, both V2000 and V3000 connection tables (.rxn), MMI SketchEl Molecule (.el), Molinspiration JME String (.jme), RCSB Binar圜IF (.bcif), RCSB Macromolecular Crystallographic Information File (.cif. dx), ISIS Sketch File (.skc), ISIS Sketch Transportable Graphics File (.tgf), MDL MOLFiles, both V2000 and V3000 connection tables (.mol. com), IUPAC InChI (.inchi), IUPAC JCAMP-DX (.jdx. Read and write many popular chemical file types for working with the applications you use:ĪCD/ChemSketch Documents (.sk2), ChemDoodle Documents (.icl), ChemDoodle 3D Scenes (.ic3), ChemDoodle Javascript Data (.cwc.js), CambridgeSoft ChemDraw Exchange (.cdx), CambridgeSoft ChemDraw XML (.cdxml), Crystallographic Information Format (.cif), CHARMM CARD File (.crd), ChemAxon Marvin Document (.mrv), Chemical Markup Language (.cml), Daylight SMILES (.smi. Algorithmic Analysis of Cahn−Ingold−Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation. and is 100% accurate in all 300 test cases provided. The CIP algorithm in ChemDoodle is validated against the test suite provided by Hanson et. Stereochemical features in your structures will be assigned "R", "S", "E", "Z", "M" and "P" descriptors. to remove any ambiguities and describe a completely consistent system for CIP assignments.ĬhemDoodle implements all 6 current CIP rules as well as auxilliary desciptors and mancude ring support. The most recent CIP rules from IUPAC were then algorithmically analyzed and standarized by Hanson et al. These rules were adopted by IUPAC for naming standards and fully described in the Blue books. While flawed, they have seen many revisions over the decades and were clarified by the work of Paulina Mata. The CIP rules have long been the standard for describing configurations of stereochemical features in a molecule.
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