Andrew Tarzia

Further to this, an alternative may be something like the guest_start/target input for host_guest.Complex topology graph, which allows the user to actually define the vector for alignment as input. I.e....

I had a go at this, and was able to get improved orientations for highly anisotropic building blocks in some cases, but could not figure out a robust way to...

API example from discussion with @lukasturcani ``` # React the amine functional groups during construction. bb1 = stk.BuildingBlock('NCCN', [stk.PrimaryAminoFactory()]) # React the aldehyde functional groups during construction. bb2 = stk.BuildingBlock('O=CCCC=O',...

An additional issue, but not a breaking issue. Building blocks are not aligned such that their core atoms are away from the centre of the topology. This can be fixed...

So, the topology graph defines vertices and edges based on the init. In this case, it has two edges that are at the same position, hence the overlap (because edge-fg...

That was the plan - to basically have a "number of cycles == 2" case for the edges. But did not have time, wanted to just have the warning for...

Done!

Hello and welcome! Do you have an image or example structure of the mof and sbu complex topology? That would help us determine if we can make it. Andrew

So, technically, stk can make things like this (see the Periodic COF topologies). However, as it stands, there is no 3D periodic PCU topology graph or vertices that will orient...

If you are happy to have the first go, here are the things you need to implement: - A new topology graph class that inherits from `Cof`: e.g. `class PeriodicPcu(Cof):`....