Is it currently possible to bind a widget into a form view that allows the visualisation of 3D structures (like MarvinSpace)? If not, does ChemAxon have any plans to include this functionality in a future version? This would be immensely useful, particularly for campaigns involving structure-guided design.
Hi, no, we don't have anything for Marvin space yet, but the normal marvin based structure widget is able to display in 3D, though without the special features of marvin space.
Is it just for displaying a 3D structure from the structure column, or are you wanting to do things like display structure within a 3D protein structure?
The widget would only be required to display PDB files, e.g. protein as cartoon or surface, ligand as ball and stick.
So each protein structure would be entered as row in a structure table and then dispalyed in the form using a marvin space widget?
Even a normal text column would do - the structure table is too optimised for small molecules, I think. A Marvin Space widget would simply read the PDB file and display it, with customisable widget options, e.g. ligand as ball and stick, protein as cartoon. The protein-ligand structures are normally linked to registered compounds, so they could be added to the data tree and displayed on the same form view in 2D.
OK, that's useful to know. We don't have immediate plans to do this as we hadn't seen much demand. If there are other people with similar needs then please respond to this topic with more info about the exact details.
I agree with this point. From a medicinal chemists' perspective, to be able to move quickly and easily from data through to X-ray structure is very useful when thinking about compound design and understanding data.