Re: [Jmol-users] Can I calculate hbonds using pop-up menu?

Thank you Ángel for your research. This works. I can show my students 
that hbonds feature works in the pop-up menu with pdb files and if they 
use mol2 files, it can be done via console.

I think we continue with mol2 format because of the partial charge data 
and electrostatic potential surfaces included in mol2. We also need the 
multi frame feature at the course.

Best regards
Johannes



28.1.2012 13:51, Herráez Sánchez Ángel kirjoitti:
> Well, I have done a little research and yes, I can confirm Johannes' 
> observation.
>
> Jmol 12.2.2 has also disabled the popup menu "calculate Hbonds" for MOL2 files, 
> but not for PDB files. However, the ability to calculate is there in the script console.
>
> These "feature" is by design, since that popup menu subentry is in the source 
> code part of a group  being active only on PDB files.
>
> I am not sure is this can/should be overruled or what is the sensible solution 
> in coding terms.
>
> Other options like "select>  protein" etc. shpuld also be disabled, right? That 
> is because formats other than PDB are not prepared to provide the necessary information.
>
> Could you get away from mol2 format? Maybe convert to pdb?
> Another possible way may be to build a custom menu
> http://wiki.jmol.org/index.php/Custom_Menus
> where you will add an option linked to the "hbonds calculate" script.
>
>
>
> ------------------------------------------------------------------------------
> Try before you buy = See our experts in action!
> The most comprehensive online learning library for Microsoft developers
> is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3,
> Metro Style Apps, more. Free future releases when you subscribe now!
> http://p.sf.net/sfu/learndevnow-dev2
>
>
> _______________________________________________
> Jmol-users mailing list
> [EMAIL PROTECTED]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
------------------------------------------------------------------------------
Try before you buy = See our experts in action!
The most comprehensive online learning library for Microsoft developers
is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3,
Metro Style Apps, more. Free future releases when you subscribe now!
http://p.sf.net/sfu/learndevnow-dev2

_______________________________________________
Jmol-users mailing list
[EMAIL PROTECTED]
https://lists.sourceforge.net/lists/listinfo/jmol-users