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The current implementation emulates the cctbx solvent mask calculation, a boolean mask (VDW distance around the molecule). This is problematic for many reasons. Ideally, we would have a fully differentiable squeeze-adjacent implementation.
The current implementation emulates the cctbx solvent mask calculation, a boolean mask (VDW distance around the molecule). This is problematic for many reasons. Ideally, we would have a fully differentiable squeeze-adjacent implementation.