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Tree Generation for Cyclic Ether Formation #487

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Generated tree for Cyclic Ether Formation family. This is generated following the guidance of RMG developer hour (Jun 7, 2021).

Note:

  • Previously, this family only supports reactions for 3, 4, 5, 6 member ring products. But, it should have covered reactions for larger ring products as well. The current problem is there is no data for those larger rings and can cause overestimations for them.

productNum = 2

autoGenerated = False
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I'm surprised at this line 🤔 . Is it a bug, or does in not mean what I think?

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@hwpang hwpang Jun 7, 2021

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I think currently autoGenerated is defaulted to False and needs to be changed to True manually. @mjohnson541 it might be nice to default this to True?

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It should be set to True here, I forgot to say that in developer hours. Having it be default True would be good once we've converted the majority of the trees, but right now we'd have to go through and manually set it to False for most of the families so I think for the moment it's easier to just add it?

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Or actually much better we should automatically set it when we generate the tree so that when it saves it saves as True!

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added this to the assorted PR in RMG-Py

@xiaoruiDong xiaoruiDong force-pushed the ATG_cyclic_ether_formation branch from d83b542 to 648f7fa Compare June 8, 2021 04:15
@xiaoruiDong xiaoruiDong self-assigned this Jun 8, 2021
@xiaoruiDong xiaoruiDong force-pushed the ATG_cyclic_ether_formation branch from 648f7fa to 7a5b7e1 Compare June 14, 2021 15:21
@xiaoruiDong xiaoruiDong changed the title Automatically Generated Tree for Cyclic formation Tree Generation for Cyclic Ether Formation Jun 14, 2021
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Looks good to me! Can you just squash the autoGenerated commit?

@xiaoruiDong xiaoruiDong force-pushed the ATG_cyclic_ether_formation branch from c2122df to 1deff25 Compare June 29, 2021 16:18
Replace the logic node to a more generalized node; Removed all nodes previously defined; Add number of reactants and products.
This will be replaced by new rules created by ATG anyway
The new rate rules are generated by the BM tree fitting notebook.
@xiaoruiDong xiaoruiDong force-pushed the ATG_cyclic_ether_formation branch from 1deff25 to 2c8605f Compare August 24, 2021 05:10
@xiaoruiDong xiaoruiDong changed the base branch from master to main October 4, 2021 03:09
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4 participants