Add GAV for oxitene and oxerene ring groups#71
Merged
connie merged 1 commit intoReactionMechanismGenerator:masterfrom Jul 21, 2015
Merged
Add GAV for oxitene and oxerene ring groups#71connie merged 1 commit intoReactionMechanismGenerator:masterfrom
connie merged 1 commit intoReactionMechanismGenerator:masterfrom
Conversation
GAV's derived from just the molecules themselves which I found in the DFT_QCI library. Adding the GAV values makes it so that substituted molecules will be much more accurate during model generation. Admittedly the method for deriving the GAV is not great because of the minimal training set, but it will probably still be much better than it was.
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
GAV's derived from just the molecules themselves which I found in the
DFT_QCI library. Adding the GAV values makes it so that substituted
molecules will be much more accurate during model generation.
Admittedly the method for deriving the GAV is not great because of the
minimal training set, but it will probably still be much better than it
was.