Use graphein for representation
poloarol opened this issue · comments
Move to graphein to represent the peptides, as it is built on networkx and much more robust.
Provides a good interface for Geometric Deep Learning downstream
Tested it, and it does not model the interactions as I would have liked it. Would probably consider it, for an ML ready dataset.
Hi @poloarol - what did you not like? Happy to make improvements.
@a-r-j - I was working with complexes and needed to separate them. However, I do not think graphein can do that hence opted for the biopython approach. Maybe I'm not just well versed with graphein and it is possible.