[chimerax-users] MOL2 import

[Marco J. Müller]

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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