Xemistry Sketcher & Internet Structure Data Retrieval Tool Demonstration

This structure sketcher and Internet structure data retrieval tool does not rely on Java, Plug-Ins or any other browser- or platform-dependent components - all intelligence is concentrated on the server and conveniently maintained there. The client side works on any Web browser without the need to configure, install or download any code, or grant specific permissions. Nevertheless, modern HTML5 features such as drag&drop of structure files, clipboard handling and local configuration storage are supported where possible. The sketcher supports a touchscreen mode for structure drawing without requiring mouse-level pointing accuracy.

Please allow pop-ups for this site for automatic opening of 3rd-party structure search result Web pages!

The server component is available for many platforms, including Windows, OSX and Linux. It can serve any number of users simultaneously, run multiple backend instances in parallel on one or more hosts, and handle multiple subdomains under the same root.

Below is an example of using the sketcher as input tool for a custom Web site. The sketcher application may be run in a separate pop-up window or in an embedded iframe, as on this page. The structure data can be transmitted to application forms or other page elements in many different formats, including SMILES/SMARTS, SLN/QuerySLN strings, JME strings for compatibility with the popular JME structure editor variants, MDL Molfiles or ISIS Query Molfiles, or as preview image data. Updates to the query form happen automatically and continuously - there is no need for a "Transfer Sketcher Data" button.

QuerySmiles:
Dynamic image

 JavaScript Sketcher control

CGI linking

The Load data into sketcher button demonstrates that the sketcher contents can be preloaded. Simply type a SMILES or InChI string, PubChem CID or generic compound name (such as "vioxx") into the input form and press the button. You can use the same functionality by typing input into the text line in the upper right of the sketcher window and then hitting return.

Don't be distracted when you see a suspended message in the sketcher text line. Ignore it and continue to draw until the structure is complete. Expensive computation and lookup operations are delayed until there is a small pause in your activities. The frequency of updates depends on the nature of the selected lookup operation, and some cannot be used in continuous tracking mode - the display will then switch back to showing SMILES data after performing the requested operation once.

This is a public demonstrator without any guarantees of privacy. We are interested to learn how you are using this tool.