Provide orientation options to Macrocycles for whether a building block points in/out

[andrewtarzia]

From a discussion with @fiszczyp , where large-ish building blocks were pointing into the centre of the macrocycle when isometric smiles were used (I could not understand this distinction, but currently I think the initial conformer orienation/structure will impact orientation somehow).

I think the solution to this is a new Orientable(?)Macrocycle topology graph that allows the user to provide vectors OR (my preference) a selection out of "up", "down", "in", "out" vertices that would then align all of those Building blocks along the ring in that direction.

This requires:

• New macrocycle topology graph that allows for different vertex selections in initialiser.
• New macrocycle vertices that provide orientation of core along some vectors:
  • in: -core-placer along edge_centroid
  • out: core-placer along edge_centroid
  • up: core-placer along [001]
  • down: core-placer along [00-1]
• New tests and edge cases for when the building block is large/complex or small.

[lukasturcani]

is this related to #15 ?

[andrewtarzia]

Related, but probably adds a bit more in terms of control??

[lukasturcani]

fair