[chimerax-users] MOL2 import

[Conrad Huang]

Hi, Marco.

Can you send me the file that is causing the problem?  When I change a 
working Mol2 file to remove those two fields, I get a few error messages 
but the molecules are opened.  I'm concerned that some other error is 
preventing import of your file.

Conrad

On 3/13/2019 2:23 AM, Marco J. Müller wrote:
> Dear ChimeraX Team,
> 
> when I try to load structure outputs of docking runs in .mol2 format 
> into ChimeraX, it fails to load them, while the same can be imported by 
> Chimera successfully. After a bit of playing around I found that the 
> following section is relevant and fails in this format:
> 
> @<TRIPOS>MOLECULE
> MYCOOLMOLECULE
>      57    62     1
> SMALL
> USER_CHARGES
> 
> The problem seems to be that ChimeraX requires explicit definitions of 
> /#features/ and/#sets/ in the third line (apart from /#atoms #bonds 
> #substructures/), while they are typically omitted in most programs. So 
> the following lines could be imported:
> 
> @<TRIPOS>MOLECULE
> MYCOOLMOLECULE
>      57    62     1  0  0
> SMALL
> USER_CHARGES
> 
> Can this case be addressed in a future version of ChimeraX?
> 
> Thank you in advance,
> 
> Marco
> 
> -- 
> Marco J. Müller
> PhD student
> 
> Technische Universität Braunschweig
> Institute of Medicinal and Pharmaceutical Chemistry
> https://www.tu-bs.de/pharmchem
> Beethovenstr. 55 | 38106 Braunschweig | Germany
> 
> 
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