8/6/2023 0 Comments Chemdoodle![]() ![]() The React Chemdoodle Web Components ( react-chemdoodle) is a UI library add-on for the ChemDoodle Web Components (CWC) library. CWC provides 18 unique component canvases from a simple 2D "ViewerCanvas" to 3D "EditorCanvas3D" to a "PeriodicTableCanvas". At the moment, react-chemdoodle wraps just two canvases, the 2D "ViewerCanvas" and "SketcherCanvas". Contributions are welcome to provide bindings for additional canvases. InstallationĪs it was originally written in 2007, CWC consists of a number of IIFE modules divided into two javascript files, one a "core" file and one an optional jQuery-based UI, that are loaded by a client browser. The react-chemdoodle library on the otherhand is a "require time" node module that can be compiled by JS bundlers more typical in modern web application development. While react-chemdoodleweb can be downloaded from NPM, CWC scripts need to be embedded into the HTML document. While this is a simple implementation that ensures CWC is available everywhere for the lifetime of the React application, the tradeoff is that CWC is not bundled with the rest of the React application code and will make an additional network request. As well, it will be loaded even if the current page does not use it (The size of the minified CWC script is 414 kB). New Cloud features include advanced CIP stereochemistry support, reaction equation balancing, and stereochemistry enforcement in mechanism matching. React-chemdoodleweb depends on the ChemDoodle global object, so CWC first needs to be installed in your project. The ChemDoodle Web Components website has been recreated to be responsive, much easier to read, and support high-DPI displays for clarity. Downloaded CWC from /installation/download. Place CWC in the public folder of a React project created with Create React App or equivalent. The environment variable PUBLIC_URL can be used in the React application to reference assets in the public folder, e.g. sy2), Tripos Sybyl Line Notation (.sln), Beilstein ROSDAL (.ros), XYZ Files (.My React Application You need to enable JavaScript to run this app. ![]() 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. You may purchase a license for iChemLabs destop software in our online store. This page concerns the ChemDoodle 2D (v10+) and ChemDoodle 3D (v5+) products. dx), ISIS Sketch File (.skc), ISIS Sketch Transportable Graphics File (.tgf), MDL MOLFiles, both V2000 and V3000 connection tables (.mol. Here you will find answers to common questions about iChemLabs desktop software licenses and tools to manage your desktop licenses. smiles), 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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