Published February 9, 2022
| Version v0.1.0
Software
Open
open-reaction-database/ord-data: v0.1.0
- 1. Relay Therapeutics
- 2. MIT Chemical Engineering
- 3. Caltech CCE
Description
Release of the database close the publication of the paper: https://pubs.acs.org/doi/10.1021/jacs.1c09820
What's Changed- Bump ord-schema version by @skearnes in https://github.com/open-reaction-database/ord-data/pull/43
- Regenerate *.pb datasets after migration by @skearnes in https://github.com/open-reaction-database/ord-data/pull/44
- Add DOIs to README.md by @skearnes in https://github.com/open-reaction-database/ord-data/pull/45
- Clean up provenance DOIs by @skearnes in https://github.com/open-reaction-database/ord-data/pull/49
- pbtxt -> pb in submission workflow by @skearnes in https://github.com/open-reaction-database/ord-data/pull/53
- pbtxt -> pb in README DOIs by @skearnes in https://github.com/open-reaction-database/ord-data/pull/54
- Use Git LFS to store .pb files by @skearnes in https://github.com/open-reaction-database/ord-data/pull/55
- Add Git LFS notes to README.md by @skearnes in https://github.com/open-reaction-database/ord-data/pull/62
- Add USPTO-480K dataset from https://doi.org/10.1039/C8SC04228D (#61) by @skearnes in https://github.com/open-reaction-database/ord-data/pull/64
- Create a submission pull request template by @skearnes in https://github.com/open-reaction-database/ord-data/pull/65
- Add USPTO grants 1976--1989 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/66
- Add USPTO grants 1990--1999 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/67
- Add USPTO grants 2000--2011 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/68
- Add USPTO grants 2012--2016 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/69
- Allow pbtxt submissions by @skearnes in https://github.com/open-reaction-database/ord-data/pull/71
- Merge #70 in main by @skearnes in https://github.com/open-reaction-database/ord-data/pull/73
- Merge #57 into main by @skearnes in https://github.com/open-reaction-database/ord-data/pull/74
- Migrate ord-data to ord-schema v0.3.0 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/75
- Update README DOIs by @skearnes in https://github.com/open-reaction-database/ord-data/pull/76
- Rewrite .pb as .pb.gz by @skearnes in https://github.com/open-reaction-database/ord-data/pull/77
- Add dataset from Novartis by @skearnes in https://github.com/open-reaction-database/ord-data/pull/79
- Bump ord-schema to v0.3.4 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/81
- Update CONTRIBUTORS and README by @skearnes in https://github.com/open-reaction-database/ord-data/pull/85
- Cc submission biginelli by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/83
- Bump ord-schema version to 0.3.9 by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/88
- Coupling of α-carboxyl sp3-carbons with aryl halides (#84) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/87
- bump ord-schema version by @skearnes in https://github.com/open-reaction-database/ord-data/pull/96
- Huffman islatravir dataset submission (#91) by @michaelmaser in https://github.com/open-reaction-database/ord-data/pull/94
- upload new data (#97) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/99
- OrgSyn example from ord_schema (#95) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/102
- Flow dataset from https://pubs.acs.org/doi/full/10.1021/co400012m (#103) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/104
- Use conda's pip by @skearnes in https://github.com/open-reaction-database/ord-data/pull/106
- #86 by @skearnes in https://github.com/open-reaction-database/ord-data/pull/108
- Merge #93 into main by @skearnes in https://github.com/open-reaction-database/ord-data/pull/109
- Expt2 10.1021/acs.accounts.0c00760 (#100) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/114
- Update DOI list by @skearnes in https://github.com/open-reaction-database/ord-data/pull/111
- Adds Nielsen deoxyfluorination dataset (#110) by @michaelmaser in https://github.com/open-reaction-database/ord-data/pull/116
- Merge in #98 by @brilee in https://github.com/open-reaction-database/ord-data/pull/117
- update the 750 AstraZeneca ELN pbtxt file (#122) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/123
- Modifing the origainal AZ ELN dataset (#126) by @connorcoley in https://github.com/open-reaction-database/ord-data/pull/127
Full Changelog: https://github.com/open-reaction-database/ord-data/compare/v0.0.0...v0.1.0
Files
open-reaction-database/ord-data-v0.1.0.zip
Files
(1.1 GB)
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Additional details
Related works
- Is supplement to
- https://github.com/open-reaction-database/ord-data/tree/v0.1.0 (URL)