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ReactionMechanismGenerator / ARC Public

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Generate resonance structures before checking molecule isomorphism#87

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alongd merged 6 commits intomasterReactionMechanismGenerator/ARC:masterfrom fix_isomorphismReactionMechanismGenerator/ARC:fix_isomorphismCopy head branch name to clipboard

Mar 11, 2019

+44-30

Conversation Commits6 (6)Checks Files changed

Commits

Commits on Mar 11, 2019

BugFix: g03 in gaussian submit script
alongd
committed
Check isomorphism of molecules using resonance structures
alongd
committed
Use the converter.check_isomorphic
alongd
committed
Minor: PEP 8 convention modifications to main
alongd
committed
Minor: correct the missing "{" in gaussina input file
alongd
committed
Minor: PEP 8 convention modifications to plotter
alongd
committed

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