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