This is a small web app that allows the user to examine the contents of a 2D or 3D SDF in a browser. Any tagged data records are tabulated and displayed alongside the molecule view for ease of reference. The purpose is to provide a consistent interface for this simple tool across any browser/OS combination. It is known to work on Linux, MacOS, and Windows 10 with Firefox, Chrome, Safari and Edge. It needs no web connection, all the 3rd party components being in the download.
In order to keep it simple and entirely self-contained, it uses whatever coordinates are in the SDF. It assumes 2D coordinates by default, displayed in JSME in display (as opposed to edit) mode, but if the relevant flag is set in the SDF (characters 20 and 21 of line 2 of the MOL record) it will use 3Dmol.js to display the 3D coordinates instead.
Usage - open the file hsv.html in a browser and load an SDF using the 'Browse' button in the web page. The table has some interactive capabilities, for example the columns can be sorted in ascending and descending order and clicking on a row will cause the display of the relevant molecule.
If viewing a 2D file, the JSME viewer provides some extra functionality - right-clicking in the window brings up a context menu allowing the copying to the clipboard of the molecule structure in various formats (SMILES, InChI key, etc.) and also the possibility of performing a Google search using the InChI key.
If the formatting of the 3D browser (if viewing a 3D SDF) or the table looks a bit odd (headers not aligned with columns, for example) try tweaking the width of the browser window. This forces a recalculation of the layout and usually fixes things. It's crude, but seems to work. I am trying to find out why this happens in order to fix it.
Note that 3Dmol.js sends your IP address back to base using the http call
$.get("https://3dmol.csb.pitt.edu/track/report.cgi");to help them assess usage and demonstrate value to their funding agencies. This can be disabled if you don't want that, by editing and recompiling the code. The copy you download here is the original, with this feature enabled.
There are some relevant files in the TestData directory of the download if you want to try it on public data.
Copyright David Cosgrove, CozChemIx Limited, 2017.
Licensed under the BSD license - see license.txt for details.