* 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

* 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>