The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.įinding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. Sankar, Punnaivanam Alain, Krief Aghila, Gnanasekaran Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology. CWC is freely available for in-house use and is open source (GPL v3) for all other uses.Graphical abstractAdd interactive 2D and 3D chemical sketchers, graphics, and spectra to websites and apps with ChemDoodle Web Components. CWC can serve a broad range of scientific disciplines including crystallography, materials science, organic and inorganic chemistry, biochemistry and chemical biology. The library uses and WebGL technologies and other HTML5 features to provide solutions for creating chemistry-related applications for the web on desktop and mobile platforms. PMID:20298522ĬhemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.ĬhemDoodle Web Components (abbreviated CWC, iChemLabs, LLC) is a light-weight (~340Â KB) JavaScript/HTML5 toolkit for chemical graphics, structure editing, interfaces, and informatics based on the proprietary ChemDoodle desktop software.
It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.
The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming.
Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Web-enabled chemical structure sketchers are not new, being in existence for years however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. PubChem is an important public, Web-based information source for chemical and bioactivity information.
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