Iván Pulido
Iván Pulido
Currently we have the [`get_components` functionality](https://github.com/OpenFreeEnergy/openfe/blob/2af8dcda2921ccfa131456bb291453ca3c487dbb/openfe/protocols/openmm_utils/system_validation.py#L139) in the `openmm_utils` [sub]package. But it seems that this functionality is not really related to `openmm`. Rather, it is related to `gufe`, as far...
Having this tool to be easily to install using pip or conda is desired if we want other folks to include it in bigger pipelines. For this purpose we might...
Hello. From what I've seen the matplotlib backend when running CONAN is left as the default for the system. Lately I've run into some issues that I wasn't running into...
We currently support outdated versions of DGL (namely 1.1.2), we probably want to support more up to date versions of this library in order to be able to have `espaloma_charge`...
Due to the various issues with GAFF parameterization in ambertools, [support for it in `openmmforcefields` has been temporarily dropped](https://github.com/openmm/openmmforcefields/pull/329). we should consider testing against OpenFF instead of GAFF. This would...
It may seem useful t include kincore (http://dunbrack.fccc.edu/kincore/) as a data provider and even use that to add the data as metadata for the `Protein` objects.
We should think about getting the ligand names for the transformation when collecting failed tasks form a network. From @dotsdl : I don't think it's as intricate as you're making...
We have some tests running in the CI, but since atom mapping could have so many corner cases I think it's valuable that we expand the tests for the atom...
**Describe the bug** When mapping `gufe` protein components that were built using multimeric PDBs, I'm observing that the map is only done to a part of the multimer, apparently only...
We probably need to define a policy in terms of what OpenMM versions we support. I am not sure OpenMM follows semantic versioning or any versioning system, but we should...