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ReactionMechanismGenerator / RMG-Py Public

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Improve SMILES translation for surface adsorbates#2701

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rwest wants to merge 4 commits intoReactionMechanismGenerator:mainReactionMechanismGenerator/RMG-Py:mainfrom rwest:surfacesmilesrwest/RMG-Py:surfacesmilesCopy head branch name to clipboard

+128-11

Conversation Commits4 (4)Checks Files changed

Commits

Commits on Aug 2, 2024

Conversion to RDKitMol can use 0 for surface sites X
rwest
committed
Unit test for conversion to/from RDKit with some adsorbate SMILES.
rwest
committed
New unit tests for SMILES conversions of Adsorbates.
rwest
committed
SMILES from OpenBabel now replace [Pt] with *
rwest
committed

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