Allowing multiple solutions to be returned in order to use weights for RMSD/overlap

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal

MIT License

5 stars 1 forks source link

Allowing multiple solutions to be returned in order to use weights for RMSD/overlap #325

Closed bieniekmateusz closed 1 year ago

bieniekmateusz commented 1 year ago

This is a temporary solution to help with rotamers (#324), where rather than specifying starting pairs (or banning atoms) the weight can be specified for RMSD and overlap size.