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Description
Is your feature request related to a problem? Please describe.
lipyphilic.lib.Neighbours
currently finds all lipid-lipid neighbours in a membrane. However, it would be useful to be able to find lipid - non-lipid neighbours, such as lipid-water or lipid-drug. This would enable the calculation of the local lipid environemnt of permeants as they diffuse through a membrane.
Describe the solution you'd like
Add an optional neighbour_sel
keyword to lipyphilic.lib.Neighbours
. If provided, neighbours between residues in lipid_sel
and neighbour_sel
would be identified. The default would be None
, in which case lipid-lipid neighbours would be found.
Describe alternatives you've considered
Create a new class for the lipid - non-lipid neighbour analysis. This might be easier than modifying the largest_cluster
and count_neighbours
methods to handle both lipid and non-lipid neighbours.
Additional context
Ghysels et al. calculated the local lipid environment of water molecules as they permeate through bilayers.