Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add and modify calls for generateTransportData() #167

Merged
merged 2 commits into from
Dec 12, 2013
Merged

Add and modify calls for generateTransportData() #167

merged 2 commits into from
Dec 12, 2013

Commits on Dec 12, 2013

  1. Add and modify calls for generateTransportData() 

    - move call for seed species from initialize() to
addSeedMechanismToCore()
- call getTransportData() for reactions found in reaction libraries in
addReactionLibraryToEdge()
    @bbuesser
    bbuesser committed Dec 12, 2013
    Configuration menu
    Copy the full SHA
    7b84153 View commit details
    Browse the repository at this point in the history

  2. Add function updateLonePairs() and call in fromRDKitMol() 

    - setting the number of lone electron pairs
- also fixes fromSMILES and similar functions using fromRDKitMol()
    @bbuesser
    bbuesser committed Dec 12, 2013
    Configuration menu
    Copy the full SHA
    eb1c544 View commit details
    Browse the repository at this point in the history