This PR implements a dataset class that can be initialized with only a dataframe (i.e., without the need of providing a list of structures). This can be convenient if one wants to avoid passing the structure files.
I'm not sure if we should keep this feature or make it an option of StructureDataset - we should observe if we have a lot of use for this setting and, if not, remove this again.
This PR implements a dataset class that can be initialized with only a dataframe (i.e., without the need of providing a list of structures). This can be convenient if one wants to avoid passing the structure files.
I'm not sure if we should keep this feature or make it an option of
StructureDataset- we should observe if we have a lot of use for this setting and, if not, remove this again.Fixes #395