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MobleyLab / chemper

Repository for Chemical Perception Sampling Tools
MIT License
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Determine the order of SMIRKS patterns #47

Open bannanc opened 5 years ago

bannanc commented 5 years ago

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.

bannanc commented 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?

bannanc commented 5 years ago

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.