kjappelbaum / mofdscribe

An ecosystem for digital reticular chemistry
https://mofdscribe.readthedocs.io/en/latest/
MIT License
44 stars 7 forks source link

encode "chemistry"/atom types via (atomic) radii in persistent homology featurizers #350

Closed kjappelbaum closed 2 years ago

kjappelbaum commented 2 years ago

suggested by @a1k12

interesting to compare w/ encoding of "chemistry" via "channels" as we currently do it