get a feature vector that measures the mismatch of a given feature vector with a library of topologies.
For now, we do not need to depend on the moffragmentor. We can just accept a structure object that has some kind of atoms on the connecting sites. Then we use the rmsd code to get the mismatches with the topologies.
Not sure if we should depend on pormake for this or not. My intuition is that this is not really needed for now and we can just ship our own library of topologies protostructures
kjappelbaum
commented
2 years ago
get a feature vector that measures the mismatch of a given feature vector with a library of topologies.
For now, we do not need to depend on the moffragmentor. We can just accept a structure object that has some kind of atoms on the connecting sites. Then we use the
rmsdcode to get the mismatches with the topologies.Not sure if we should depend on pormake for this or not. My intuition is that this is not really needed for now and we can just ship our own library of topologies protostructures