Add edge features in graphs (backbone/not-backbone)

BorgwardtLab / proteinshake

Protein structure datasets for machine learning.

https://proteinshake.ai

BSD 3-Clause "New" or "Revised" License

101 stars 9 forks source link

Open timkucera opened 2 years ago

timkucera commented 2 years ago

for atom resolution: backbone, spatial, molecule edges. Maybe bond types

timkucera commented 1 year ago

also see Ingraham et all etc for geometric features