Add and modify calls for generateTransportData() #167
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- 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()
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I was about to merge it. Did you mean to close it? |
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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
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Dec 12, 2013
Add and modify calls for generateTransportData() and add updateLonePairs to fix adjacency lists generated by fromSMILES
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@connie will have to pull this to the Dev website |
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addSeedMechanismToCore() next to getThermoData()
addReactionLibraryToEdge()