This PR adds a new filter that only retains records for associated with a particular unique molecule if that molecule has a certain number of records (i.e. conformers) associated with it.
This is useful, for example, when you want to train to relative energies and hence need to make sure there are at least 2 conformers present. This is especially true when used in conjunction with the ConformerRMSDFilter.
codecov[bot]
commented
3 years ago
Description
This PR adds a new filter that only retains records for associated with a particular unique molecule if that molecule has a certain number of records (i.e. conformers) associated with it.
This is useful, for example, when you want to train to relative energies and hence need to make sure there are at least 2 conformers present. This is especially true when used in conjunction with the
ConformerRMSDFilter.Status