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rxn4chemistry
rxnmapper rxn4chemistry
72
301
mit
10
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions"...
rxn smiles chemistry reactions transformer atom-mapping
Created 2020-05-13
58 commits to main branch, last one 5 months ago
OpenFreeEnergy
kartograf OpenFreeEnergy
4
26
mit
4
This package contains tools for setting up hybrid-topology FE calculations
openfe python atom-mapping hybrid-topology free-energy-calculations
Created 2023-01-27
334 commits to main branch, last one about a month ago