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* 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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