Pickling a parametrised molecule from an SDF file with GAFF2 about biosimspace HOT 4 CLOSED

Yes - I'll close it here. The pull request checks have almost finished, and @lohedges has reviewed the change. The CI/CD should finish building an updated dev Conda package by likely 6-7pm.

from biosimspace.

Thanks for finding this - it is definitely a sire bug. I've either forgotten to add the registrar for the metatype for the class, or there is some shared library weirdness that is meaning that the metatype is not being found on load. I'll take a look and debug :-)

from biosimspace.

Yes - I'd forgotten to register the meta types for a number of AtomProperty classes that are used to store atom properties loaded from SDF files. Your fix of going to/from a prm7/rst7 file worked because it removed those properties from the molecule.

I have raised this pull request in openbiosim/sire that will fix the issue. It will be in the dev package of openbiosim/sire later today (once the CI has run) and then in the main release once we have enough bugfixes or new features to justify a release.

from biosimspace.

Great, many thanks @chryswoods. I guess we can close this issue here then?

from biosimspace.