Basic architecture / requirements

[kjappelbaum]

Random dump of thoughts:

• I think the library should be centered around a MOF class that has different descriptors as cached properties.

• Many descriptors rely on structure graphs, those should only be computed once.

• There should also be a basic CLI to featurize one or a folder of CIFs

• We should re-implement anything that already is implemented in matminer and we should also not couple it such that we need to update the package all the time if they change the API of matminer

• We at least want to have the following descriptors built in:

  • RACs, but we should rely on molsimplify as it is hard to install and we can probably just extract the main ideas into this package (problem is also that it is GPL licensed)
  • Pore properties with zeo++ (that means we need to also make it available via conda)
  • persistent homology fingerprints: images and barcodes
  • energy histogram from bucior/snurr
  • property labeled RDF
  • the local-structure order parameters
  • basic summary of chemistry (perhaps also split into linker/node/...)
  • SOAP

• The architecture should also keep in mind that we might want to add descriptor based on the building blocks at some point, so the design should allow for making this easy

[kjappelbaum]

The alternative design is to build on matminer and just build new featurizer classes and think of a way to cache the structure graph.