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ReactionMechanismGenerator / RMG-Py Public

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Fix lone pair thermo#808

Closed

bslakman wants to merge 3 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom

fix_lone_pair_thermoReactionMechanismGenerator/RMG-Py:fix_lone_pair_thermoCopy head branch name to clipboard

Conversation Commits3 (3)Checks Files changed

Closed

Fix lone pair thermo#808
bslakman wants to merge 3 commits intomasterfrom
fix_lone_pair_thermo

Commits

Commits on Nov 1, 2016

Unit test for lone pair/biradical thermo.
bslakman
committed
Move transformLonePairs() method from solvation
bslakman
committed
Transform lone pairs into biradicals before deciding to use HBI or not.
bslakman
committed

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