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Item | Notes |
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General updates |
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Paper feedback |
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Action items
- Lorenzo D'Amore Manuscript revision:
Mentioned that we use RDKit with minimum inter-conformer RMSD
Listed the full version of FFs (OpenFF 2.0.0, 1.3.0, GAFF-2.11)
Updated the torsion IDs to Sage parameter IDs
Corrected Figs 5 and 6