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Determine the order of SMIRKS patterns #47

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bannanc opened this issue Oct 23, 2018 · 2 comments
Open

Determine the order of SMIRKS patterns #47

bannanc opened this issue Oct 23, 2018 · 2 comments
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long term Caitlin did not have time to address

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@bannanc
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bannanc commented Oct 23, 2018

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 bannanc added enhancement New feature or request minor Small issue or not urgent labels Oct 23, 2018
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bannanc commented Oct 26, 2018

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 bannanc added long term Caitlin did not have time to address and removed enhancement New feature or request minor Small issue or not urgent labels Jul 2, 2019
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bannanc commented Jul 2, 2019

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.

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