Huffman islatravir biocatalytic cascade dataset submission #91
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I notice there's a lot of solutions in this one. Do you want to review and give the macros in open-reaction-database/ord-schema#599 a whirl? The 1H NMR, 13C NMR, 31P NMR, HRMS data is nice. |
brilee
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May 29, 2021
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Thanks for the feedback, Brian!
Are you sure? Just loaded the SMILES from the pbtxt into RDKit and see the pentahydrate below:
Yes, the substrate is a solution in water, but the
Cool, thanks! For the sake of time, I'm hoping to submit ASAP since this dataset will be referenced in the manuscript. Would be happy to try it out after/with the next dataset!
Thanks! |
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Ah, double-checked the pentahydrate and it's correct - my bad. Everything else seems good to me |
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No worries, thanks again! @skearnes @connorcoley any concerns before I submit? |
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Just changing the PR so you're merging into a branch and not main, but I'll trust Brian's review and the process! |
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Thanks @michaelmaser --- can you please create the second PR to merge that branch into main now? |
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* Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com>
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* Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com>
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* OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com>
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* OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com>
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* Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com>
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* Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com>
skearnes
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* Merge 'main' into #86 (#105) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge 'main' into #86 (#107) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Add hein-dataset.pbtxt (#86) * Add hein-dataset.pbtxt * fix product duplication * Fix catalyst SMILES * updates * updates * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com>
skearnes
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Jul 7, 2021
* Merge main into 93 (#101) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Uploading Dataset for https://doi.org/10.1039/C5SC04751J Partial Figure 4 (#93) * Add files via upload * Update File * Reupload with correct internal standard concentration * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com>
connorcoley
added a commit
that referenced
this pull request
Jul 22, 2021
* upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. * #86 (#108) * Merge 'main' into #86 (#105) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge 'main' into #86 (#107) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Add hein-dataset.pbtxt (#86) * Add hein-dataset.pbtxt * fix product duplication * Fix catalyst SMILES * updates * updates * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge #93 into main (#109) * Merge main into 93 (#101) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Uploading Dataset for https://doi.org/10.1039/C5SC04751J Partial Figure 4 (#93) * Add files via upload * Update File * Reupload with correct internal standard concentration * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> * Expt2 10.1021/acs.accounts.0c00760 (#100) (#114) * Expt2 10.1021/acs.accounts.0c00760 (#100) * Add files via upload * Delete Figure4_dataset.pbtxt * Uploading Data for 10.1021/acs.accounts.0c00760 * Add files via upload Co-authored-by: Steven Kearnes <kearnes@google.com> * Update submission * Update badges Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update DOI list (#111) * bump ord-schema version * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com>
brilee
added a commit
that referenced
this pull request
Jul 28, 2021
* Electroreductive coupling of Alkenyl and Benzyl Halides * Fix validation errors * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update delano dataset * Upload dataset as .pb.gz * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. * #86 (#108) * Merge 'main' into #86 (#105) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge 'main' into #86 (#107) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Add hein-dataset.pbtxt (#86) * Add hein-dataset.pbtxt * fix product duplication * Fix catalyst SMILES * updates * updates * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge #93 into main (#109) * Merge main into 93 (#101) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Uploading Dataset for https://doi.org/10.1039/C5SC04751J Partial Figure 4 (#93) * Add files via upload * Update File * Reupload with correct internal standard concentration * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> * Expt2 10.1021/acs.accounts.0c00760 (#100) (#114) * Expt2 10.1021/acs.accounts.0c00760 (#100) * Add files via upload * Delete Figure4_dataset.pbtxt * Uploading Data for 10.1021/acs.accounts.0c00760 * Add files via upload Co-authored-by: Steven Kearnes <kearnes@google.com> * Update submission * Update badges Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update DOI list (#111) * bump ord-schema version * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md * Update with optical rotations * Fix negative float validations. * Update dataset description for Electrochem dataset. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com>
brilee
added a commit
that referenced
this pull request
Jul 28, 2021
* Updating electrochem branch from main (#115) * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. * #86 (#108) * Merge 'main' into #86 (#105) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge 'main' into #86 (#107) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Add hein-dataset.pbtxt (#86) * Add hein-dataset.pbtxt * fix product duplication * Fix catalyst SMILES * updates * updates * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge #93 into main (#109) * Merge main into 93 (#101) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Uploading Dataset for https://doi.org/10.1039/C5SC04751J Partial Figure 4 (#93) * Add files via upload * Update File * Reupload with correct internal standard concentration * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> * Expt2 10.1021/acs.accounts.0c00760 (#100) (#114) * Expt2 10.1021/acs.accounts.0c00760 (#100) * Add files via upload * Delete Figure4_dataset.pbtxt * Uploading Data for 10.1021/acs.accounts.0c00760 * Add files via upload Co-authored-by: Steven Kearnes <kearnes@google.com> * Update submission * Update badges Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update DOI list (#111) * bump ord-schema version * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> * Electroreductive coupling of Alkenyl and Benzyl Halides (#98) * Electroreductive coupling of Alkenyl and Benzyl Halides * Fix validation errors * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update delano dataset * Upload dataset as .pb.gz * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. * #86 (#108) * Merge 'main' into #86 (#105) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge 'main' into #86 (#107) * Cc submission biginelli (#83) * Update to match 'main' (#82) * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) Co-authored-by: github-actions <github-actions@github.com> * Biginelli dataset (#78) * Biginelli dataset * Add dataset from Novartis (#79) * Add dataset from Novartis * Update submission * Update badges * Updates from @connorcoley (#80) * Updates from @connorcoley * Update badges * use pbtxt * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema to v0.3.4 (#81) * Update dataset name * Revert "Biginelli dataset" This reverts commit 97c3cdd. * New biginelli dataset (renamed) * Updates after reviews Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update submission * Update badges Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Bump ord-schema version to 0.3.9 (#88) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * OrgSyn example from ord_schema (#95) (#102) * OrgSyn example from ord_schema (#95) * OrgSyn example from ord_schema * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> * Revisions, adding workup * Addition order * Extra drying step * Fix reaction role Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) (#104) * Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * Use conda's pip (#106) * bump ord-schema version * Use conda's pip Avoids having two versions of pandas installed, which is causing the build to fail. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Add hein-dataset.pbtxt (#86) * Add hein-dataset.pbtxt * fix product duplication * Fix catalyst SMILES * updates * updates * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Merge #93 into main (#109) * Merge main into 93 (#101) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) (#87) * Coupling of α-carboxyl sp3-carbons with aryl halides (#84) * New biginelli dataset (renamed) * Updates after reviews * Photoredox submission * Remove biginelli from fork (bad branch management) * Fix Iridium charge state * Update submission * Update badges Co-authored-by: github-actions <github-actions@github.com> * bump ord-schema version (#96) * Huffman islatravir dataset submission (#91) (#94) * Huffman islatravir dataset submission (#91) * Update submission * Update badges * resolve reactions.svg conflict * Update badges * Reset reaction IDs to workaround a bug in updates.py * Update submission Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: Steven Kearnes <kearnes@google.com> * upload new data (#97) (#99) * upload new data (#97) * upload data https://doi.org/10.26434/chemrxiv.14388557.v1 * delete old data * upload new version of data Added ligand name, double checked ligand structures * Update submission * Update badges Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> * Uploading Dataset for https://doi.org/10.1039/C5SC04751J Partial Figure 4 (#93) * Add files via upload * Update File * Reupload with correct internal standard concentration * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> * Expt2 10.1021/acs.accounts.0c00760 (#100) (#114) * Expt2 10.1021/acs.accounts.0c00760 (#100) * Add files via upload * Delete Figure4_dataset.pbtxt * Uploading Data for 10.1021/acs.accounts.0c00760 * Add files via upload Co-authored-by: Steven Kearnes <kearnes@google.com> * Update submission * Update badges Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: github-actions <github-actions@github.com> * Update DOI list (#111) * bump ord-schema version * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md * Update README.md * Update with optical rotations * Fix negative float validations. * Update dataset description for Electrochem dataset. Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com> * Update submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> Co-authored-by: Jason Wang <jasonwanglmao@gmail.com> Co-authored-by: github-actions <github-actions@github.com> Co-authored-by: Steven Kearnes <kearnes@google.com> Co-authored-by: Michael Maser <46490857+michaelmaser@users.noreply.github.com> Co-authored-by: Steven Kearnes <skearnes@relaytx.com> Co-authored-by: mwleklin <44303709+mwleklin@users.noreply.github.com>
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Details the synthesis of islatravir by enzymatic catalysis.
Notebook used for generation is attached, which includes links to the paper and images of each reaction scheme from the SI for visualization.
Huffman_islatravir_dataset.ipynb.zip