vermouth-martinize icon indicating copy to clipboard operation
vermouth-martinize copied to clipboard

isomorphism propagation

Open csbrasnett opened this issue 8 months ago • 3 comments

I have a protein where I'm mutating a several identical residues to the same target. One of the major slowdowns in doing this is the graph repair - and looking at the debugging - running ISMAGS. From my understanding of how the mutations/modifications are dealt with in the graph_repair, I think this could be sped up if the isomorphism was recorded, and checked if it had already been established?

csbrasnett avatar Jun 10 '24 12:06 csbrasnett