Expt2 10.1021/acs.accounts.0c00760 #100
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Sorry for the delay @mwleklin -- is the experimental procedure for this dataset published? The SI for the Accounts paper looks different in terms of scope. Otherwise, the template looks appropriately detailed and seems to match up logically with the spreadsheet. It matches the paragraph on S-9 but with a different number of aryl halides (16, compared to the 18 you quote). Can you be sure to give the dataset a name and description (post-enumeration)? |
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Sorry for my delay @connorcoley . This replicate the image from S12, which has the 4 Ni:Ir loadings and two amine loadings. In terms of the number of informers, the paper appears to be wrong in the supporting information wording. Figure 6 in the main text and figure S12 both show 18 informers. Additionally, Spencer and I built these together so the number should be correct. Apologies for not being more descriptive early on with the data source, will include in the future. |
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Got it, thanks! Before I approve, do you mind addressing the one quick dataset-level comment? It's helpful to note what figure/subset of the paper the data should correspond to
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Done, Let me know if the name and description should be formatted differently. -Mike |
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* 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>
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* 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>
michaelmaser
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* Adds Nielsen deoxyfluorination dataset * 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 * Addresses review comments * Addresses review comments Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> 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>
brilee
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* 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>
michaelmaser
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Jul 28, 2021
* Adds Nielsen deoxyfluorination dataset (#110) * Adds Nielsen deoxyfluorination dataset * 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 * Addresses review comments * Addresses review comments Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> 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 submission * Update badges Co-authored-by: Connor Coley <connorcoley@users.noreply.github.com> 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>
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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1728 Reactions (all of them) from Figure 6 of 10.1021/acs.accounts.0c00760
This was generated using the interactive web tool and associated enumerator.
Type of chemistry is C-N photoredox.
18 Aryl Halides
12 Catalysts
2 Monomer Loading
4 Catalysts Loading
18x12x2x4 = 1728
Submission.zip