Verify features values of contact submodule for grids

[cbaakman]

We need to test and be sure that the deeprank-core grid data contains correct electrostatic as well as vanderwaals values, like in the original deeprank. Check that the values are the same.

[cbaakman]

It seems the cutoff (from the old deeprank) isn't applied to the deeprank core contact features. We must incorporate this also.

[cbaakman]

The grid values are not the same. I presume this has many reasons, but one of them is that we don't use exactly the same set of atoms. Another reason is that we also consider contacts between atoms in the same chain, not just between two chains.

[gcroci2]

The grid values are not the same. I presume this has many reasons, but one of them is that we don't use exactly the same set of atoms. Another reason is that we also consider contacts between atoms in the same chain, not just between two chains.

Should this be further discussed or there is already a discussion going on (either on Slack or on GitHub)? @cbaakman

[cbaakman]

Should this be further discussed or there is already a discussion going on (either on Slack or on GitHub)? @cbaakman

It's being discussed in #357

[github-actions]

This issue is stale because it has been open for 30 days with no activity.