Siyoung,

I did make a bundle that can parse and save SDF files, but I probably won't be uploading it to the toolshed any time soon. I don't really have the time to support it or develop it much further, but hopefully it can help as an intermediate solution. This bundle was just for helping with the Ess/Fleming groups' ORA (organic reaction animation) project. The trajectories shown on the website (https://webora.chem.byu.edu/) or iPhone app (iORA) are stored as SDF files, and we found that automated ways to set the bond order often struggled because of the vibrations during the trajectory. This bundle was really just for making sure we can set the correct bond order in these trajectories, rather than viewing bond order data in ChimeraX. I pretty much just work with small molecule stuff, so I can't promise it will work well for larger biomolecules.

Different bond orders are represented using different pseudobond groups. There's some mouse modes for setting the bond orders, where you just click on one atom and then another. There's also a 'guessBondOrders' command that will replace all bonds with pseudobonds based on the distance between atoms.

The code for the bundle is here: https://github.com/ajs99778/ChimeraX_ora_stuff . You will have to compile and install the bundle manually. That process is basically just running "devel install /path/to/ChimeraX_ora_stuff" and restarting ChimeraX.

Best,

Tony

On Tue, Feb 4, 2025 at 2:49 PM Eric Pettersen via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
Hi Siyoung,
        Well, we do have a tentative plan for implementation, but it's competing with many other implementation priorities so it's still pretty much in the don't-hold-your-breath category.  I will add you to the ticket we have open for its implementation, so you will be notified if/when something happens.

--Eric

        Eric Pettersen
        UCSF Computer Graphics Lab


> On Feb 3, 2025, at 2:50 PM, kkssy141--- via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
>
> Hi Eric,
>
> I realize this is an old thread, but I have the same request as Chase. While I understand your hesitation in implementing bond orders to some extent, omitting them can lead to information loss in certain cases. For example, ligand files in SDF format require bond order data, but when loaded into ChimeraX, this information is missing.
>
> Would you consider displaying double and triple bonds when structure files explicitly include this information, such as in SDF, DMS, or MAE formats? If this is not feasible, could the Bond object at least retain bond order information? This would be particularly useful when writing a new SDF file, as missing bond order data could be problematic (perhaps this is one reason why SDF file writing isn't currently supported?).
>
> The only visualization software I’m aware of that properly handles bond order information is PyMOL. You might find useful implementation ideas there.
>
> Thank you!
> Best,
> Siyoung
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