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