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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