CREST tautomerizm screening output

[Whility]

Hello. Is it possible to run bond reassignment for each structure in the opened file? When calculating tautomers using the CREST utility, multiple proton rearrangements occur, but, probably, when opening the output xyz file, the bond order in the molecule is preserved from the very first structure. Because of this, very scary pictures are obtained.

[ajs99778]

I don't have an example crest tautomer output handy, but try running monitorBonds ##visible on the ChimeraX command line. That should update the bonds whenever the coordinates change, but it might cause a lot of lag.

[Whility]

Thank you! This helped partially. There are still some incorrect bonds in the molecule, but within reasonable limits.