Changes to database for DTBS model#83
Merged
Merged
Conversation
Added S to Y_1centerbirad group Made SJ group more general Removed duplicate Y_1centerbirad group in tree
Convert S-R to S in order to include groups that have unpaired electrons on adjacent atoms. Add S-SJ sub-node for disulfide group.
Contributor
Author
|
It seems the check is attempting to activate the rmg conda environment, but it doesn't exist. Was the environment renamed to rmg_env? |
Member
|
Yes. You can rename in in .travis.yml |
connie
added a commit
that referenced
this pull request
Jan 28, 2016
Changes to database for DTBS model
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
A few changes I made in order to fix errors that arose with the di-tert-butyl sulfide model as well as the seed mechanism used.
Changes involve minor restructuring of radical trees for SubstitutionS and intra_substitutionCS_cyclization. Changes were based on how the radical trees in H_abstraction and Disproportionation are currently structured.
The seed mechanism was created by Caleb, most likely from his own quantum calculations, although it was not clearly documented.
These changes should be sufficient to make the DTBS model readily reproducible without errors.