Open bannanc opened 5 years ago
Depending on the number of clusters, we could do this in the purely brute force way where we try moving things around, maybe just reorder randomly 5 times before adding layers?
We now have more documentation on this in the preprint. However, its not a minor issue. The answer might be that ordering clusters might change depending how you are identifying those clusters.
Something the
SMIRKSifier
doesn't do right now is determine the order of SMIRKS patterns. Currently, it assumes you want SMIRKS in the order of the provided clusters. It would be a little more interesting if ChemPer could try to optimize this order.This will not be a priority for testing ChemPer or the first publication with the December deadline. But, it should be a priority after those tests.