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Title: GitHub - hesther/reactiondatabase: A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

Open Graph Title: GitHub - hesther/reactiondatabase: A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

X Title: GitHub - hesther/reactiondatabase: A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

Description: A database of reaction properties containing the atom-mapped reaction SMILES and the target properties. - hesther/reactiondatabase

Open Graph Description: A database of reaction properties containing the atom-mapped reaction SMILES and the target properties. - hesther/reactiondatabase

X Description: A database of reaction properties containing the atom-mapped reaction SMILES and the target properties. - hesther/reactiondatabase

Opengraph URL: https://github.com/hesther/reactiondatabase

X: @github

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https://patch-diff.githubusercontent.com/hesther/reactiondatabase#reactiondatabase
Machine learning of reaction properties via learned representations of the condensed graph of reactionhttps://doi.org/10.1021/acs.jcim.1c00975
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#reaction-database
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#activation-energies-e2sn2-reactions
DOI:10.1088/2632-2153/aba822https://doi.org/10.1088/2632-2153/aba822
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#reaction-enthalpies-rad-6-re
DOI:10.1038/s41467-020-19267-xhttps://doi.org/10.1038/s41467-020-19267-x
Grzybowski's algorithmhttps://doi.org/10.1038/s41467-019-09440-2
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#log10-of-reaction-constants
DOI:10.1021/acs.jpca.7b07361https://doi.org/10.1021/acs.jpca.7b07361
Grzybowski's algorithmhttps://doi.org/10.1038/s41467-019-09440-2
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#phosphatase-assay
DOI:10.1073/pnas.1423570112https://doi.org/10.1073/pnas.1423570112
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#data-splits-and-models-from-manuscripts
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#activation-energies-ωb97x-d3
DOI:10.1038/s41597-020-0460-4https://doi.org/10.1038/s41597-020-0460-4
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#activation-energies-snar
DOI:10.1039/D0SC04896Hhttps://doi.org/10.1039/D0SC04896H
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#uspto-1k-tpl
DOI:10.1038/s42256-020-00284-whttps://doi.org/10.1038/s42256-020-00284-w
https://patch-diff.githubusercontent.com/hesther/reactiondatabase#predict-with-the-provided-models
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