[Chimera-users] Add reasonable bonds from command line

[Eric Pettersen]

On Dec 28, 2014, at 2:09 AM, Enrico Ronca <enrico at thch.unipg.it> wrote:

> Dear Sir.
> 
> I'm Enrico Ronca a post-doc researcher at the National Research Council of Italy in Perugia.
> 
> I'm contacting you because I often work with metal atoms and not always chimera show me bonds.
> I solved the problem removing all bonds and pseudo bonds and adding "reasonable bond between selected atoms" in the adjust bonds menu of chimera.
> 
> Is there a way to run the same procedure from the command line so that I could automate it by a script?

Hi Enrico,
	There is no command line equivalent for the "all reasonable bonds" function, nor is there a command for deleting pseudobonds.  So you have to resort to Python.  Basically collating the "reasonable bond" code (from the _addBonds method in <your Chimera installation>/share/BuildStructure/gui.py) with custom code to close metal pseudobond groups and then additional calls to regular Chimera commands to select atoms and delete bonds.  I've attached a file (rebond.py) that contains all that code.  If you put the file in your home directory, then the command "open ~/rebond.py" will execute the code and do what you want.
	Normally I would not recommend adding "normal" (covalent) bonds rather than pseudobonds to metal ions since that will screw up many chemistry related functions in Chimera (e.g. adding hydrogens; finding H-bonds; minimization) but I suppose you know what you're doing!  Maybe these are actual metal compounds instead of coordination complexes?

--Eric

                        Eric Pettersen
                        UCSF Computer Graphics Lab
                        http://www.cgl.ucsf.edu

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