PR #265 introduced a change to the PDBFile -> RDKit conversion in ProteinComponent, including support for new ion types.
However, this PR did not include any new tests. Because it's a part of the code that can have a large impact on how our calculations behave, and because it has changed expected behaviour, we should really consider adding some tests.
PR #265 introduced a change to the PDBFile -> RDKit conversion in ProteinComponent, including support for new ion types.
However, this PR did not include any new tests. Because it's a part of the code that can have a large impact on how our calculations behave, and because it has changed expected behaviour, we should really consider adding some tests.