Add and modify calls for generateTransportData() #167
Merged
Conversation
This file contains 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
- move call for seed species from initialize() to addSeedMechanismToCore() - call getTransportData() for reactions found in reaction libraries in addReactionLibraryToEdge()
- setting the number of lone electron pairs - also fixes fromSMILES and similar functions using fromRDKitMol()
|
I was about to merge it. Did you mean to close it? |
|
I'm sorry, both are ok and tested. I wasn't sure, because the title of the pull request was intended for 7b84153 but I saw that all commits since the last merge eb1c544 are added to this pull request. I thought I would be able to push them separately to make better titles. It would be good to have eb1c544 in the dev.rmg website because it makes sure that the adjacency lists have the correct number of lone electron pairs. |
rwest
added a commit
that referenced
this pull request
Dec 12, 2013
Add and modify calls for generateTransportData() and add updateLonePairs to fix adjacency lists generated by fromSMILES
|
@connie will have to pull this to the Dev website |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
addSeedMechanismToCore() next to getThermoData()
addReactionLibraryToEdge()