Mirror e017725 from github.com/open-reaction-database/ord-data

CITATION.cff

@@ -10,3 +10,32 @@ identifiers:
 url: 'https://open-reaction-database.org'
 repository: 'https://github.com/open-reaction-database/ord-data'
 license: CC-BY-SA-4.0
+preferred-citation:
+  type: article
+  title: The Open Reaction Database
+  authors:
+    - family-names: Kearnes
+      given-names: Steven M.
+    - family-names: Maser
+      given-names: Michael R.
+    - family-names: Wleklinski
+      given-names: Michael
+    - family-names: Kast
+      given-names: Anton
+    - family-names: Doyle
+      given-names: Abigail G.
+    - family-names: Dreher
+      given-names: Spencer D.
+    - family-names: Hawkins
+      given-names: Joel M.
+    - family-names: Jensen
+      given-names: Klavs F.
+    - family-names: Coley
+      given-names: Connor W.
+  journal: Journal of the American Chemical Society
+  year: 2021
+  volume: 143
+  issue: 45
+  start: 18820
+  end: 18826
+  doi: 10.1021/jacs.1c09820

README.md

@@ -1,3 +1,235 @@
+---
+license: cc-by-sa-4.0
+tags:
+- chemistry
+- reactions
+- cheminformatics
+pretty_name: The Open Reaction Database
+configs:
+- config_name: default
+  default: true
+  data_files:
+  - data/00/ord_dataset-00005539a1e04c809a9a78647bea649c.parquet
+  - data/03/ord_dataset-0316886541d9435489859c2ad7edc863.parquet
+  - data/0c/ord_dataset-0c75d67751634f0594b24b9f498b77c2.parquet
+  - data/10/ord_dataset-10b940e7982c4622b1e1ac879394aba6.parquet
+  - data/17/ord_dataset-172039a759a440219a68af62d203b79b.parquet
+  - data/1d/ord_dataset-1d3a1a6fb70d46c084602d0688967afc.parquet
+  - data/1e/ord_dataset-1ec2807f02fa4beda27d2a81b86eb843.parquet
+  - data/20/ord_dataset-2038a3c967db4a32a8fbce288437e929.parquet
+  - data/2b/ord_dataset-2be11f57f3304e678ea8469baf6dd1bc.parquet
+  - data/2b/ord_dataset-2be30f5d8dcd471aa6ad410bdee05902.parquet
+  - data/31/ord_dataset-31989f1b2b9d4885b1dd2d9982da4517.parquet
+  - data/35/ord_dataset-35a5a513f1dd44a3a97c88da99f81a00.parquet
+  - data/3b/ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72.parquet
+  - data/3b/ord_dataset-3b8a2ef300e145468579027f206a3ac8.parquet
+  - data/46/ord_dataset-46ff9a32d9e04016b9380b1b1ef949c3.parquet
+  - data/47/ord_dataset-47eaacc46c3a4487bbdf99adb1a15e41.parquet
+  - data/4d/ord_dataset-4d431564f3ef4e9c91d8da5836f4eae6.parquet
+  - data/52/ord_dataset-52bd3b0ec72c443aab113bcea09bf3f4.parquet
+  - data/54/ord_dataset-5415f83da68e4797856ddd330dda5c61.parquet
+  - data/55/ord_dataset-5540e162c09f4c04905ddc8ba9c931c6.parquet
+  - data/55/ord_dataset-55de08a995554f558c25fc43eac62359.parquet
+  - data/5c/ord_dataset-5c9a10329a8a48968d18879a48bb8ab2.parquet
+  - data/5e/ord_dataset-5e8318f0dda04b398c14f4c3adfeb32c.parquet
+  - data/5e/ord_dataset-5eb7f2689f4a42eba63ad9e37e49a5cd.parquet
+  - data/67/ord_dataset-675eddcaa6674ce3ae61e79bbc1e1c08.parquet
+  - data/68/ord_dataset-68cb8b4b2b384e3d85b5b1efae58b203.parquet
+  - data/6a/ord_dataset-6a0bfcdf53a64c07987822162ae591e2.parquet
+  - data/7a/ord_dataset-7acd6ad2bf4d4cff841cad008ab726d5.parquet
+  - data/7d/ord_dataset-7d8f5fd922d4497d91cb81489b052746.parquet
+  - data/80/ord_dataset-805ad863feef48579d95d86a728035f4.parquet
+  - data/89/ord_dataset-89b083710e2d441aa0040c361d63359f.parquet
+  - data/8d/ord_dataset-8d1e28ec1f6b4ee8ad372e0b5ed7a62e.parquet
+  - data/99/ord_dataset-99c23cf435dc42f1af884053bc8b11c7.parquet
+  - data/9b/ord_dataset-9b8aa9a7835143ef8ce3f70abfab7545.parquet
+  - data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.parquet
+  - data/ac/ord_dataset-ac78456835404910b3a4c840248b6ac9.parquet
+  - data/b4/ord_dataset-b440f8c90b6343189093770060fc4098.parquet
+  - data/bc/ord_dataset-bc349c19b4384756a2aee8aa525b6c2a.parquet
+  - data/c5/ord_dataset-c5b00523487a4211a194160edf45e9ab.parquet
+  - data/c7/ord_dataset-c703268ea43a4c7e802c6048b6166b34.parquet
+  - data/cb/ord_dataset-cbcc4048add7468e850b6ec42549c70d.parquet
+  - data/ce/ord_dataset-ce5045aceb214cfc8bfd0ef3031e2737.parquet
+  - data/d2/ord_dataset-d26118acda314269becc35db5c22dc59.parquet
+  - data/d3/ord_dataset-d319c2a22ecf4ce59db1a18ae71d529c.parquet
+  - data/d9/ord_dataset-d92976309c3a48a3a64a4cf5e7048086.parquet
+  - data/dc/ord_dataset-dc0249930af34d17a3c76881a762aebf.parquet
+  - data/ee/ord_dataset-eeba974d3c284aed86d1c1d442260a1e.parquet
+  - data/fc/ord_dataset-fc83743b978f4deea7d6856deacbfe53.parquet
+  - data/fe/ord_dataset-feaf1b793c6d408aaec1cac7cc3ceadc.parquet
+- config_name: uspto-grants
+  data_files:
+  - data/11/ord_dataset-1158e351757f315b93cbcbe7bc55f38e.parquet
+- config_name: uspto-mit
+  data_files:
+  - split: train
+    path: data/e7/ord_dataset-e7830cd6b11158b43994ccfb5ee9acb3.parquet
+  - split: validation
+    path: data/54/ord_dataset-5481550056a14935b76e031fb94b88be.parquet
+  - split: test
+    path: data/48/ord_dataset-488402f6ec0d441ca2f7d6fabea7c220.parquet
+- config_name: ord_dataset-00005539a1e04c809a9a78647bea649c
+  data_files:
+  - data/00/ord_dataset-00005539a1e04c809a9a78647bea649c.parquet
+- config_name: ord_dataset-0316886541d9435489859c2ad7edc863
+  data_files:
+  - data/03/ord_dataset-0316886541d9435489859c2ad7edc863.parquet
+- config_name: ord_dataset-0c75d67751634f0594b24b9f498b77c2
+  data_files:
+  - data/0c/ord_dataset-0c75d67751634f0594b24b9f498b77c2.parquet
+- config_name: ord_dataset-10b940e7982c4622b1e1ac879394aba6
+  data_files:
+  - data/10/ord_dataset-10b940e7982c4622b1e1ac879394aba6.parquet
+- config_name: ord_dataset-1158e351757f315b93cbcbe7bc55f38e
+  data_files:
+  - data/11/ord_dataset-1158e351757f315b93cbcbe7bc55f38e.parquet
+- config_name: ord_dataset-172039a759a440219a68af62d203b79b
+  data_files:
+  - data/17/ord_dataset-172039a759a440219a68af62d203b79b.parquet
+- config_name: ord_dataset-1d3a1a6fb70d46c084602d0688967afc
+  data_files:
+  - data/1d/ord_dataset-1d3a1a6fb70d46c084602d0688967afc.parquet
+- config_name: ord_dataset-1ec2807f02fa4beda27d2a81b86eb843
+  data_files:
+  - data/1e/ord_dataset-1ec2807f02fa4beda27d2a81b86eb843.parquet
+- config_name: ord_dataset-2038a3c967db4a32a8fbce288437e929
+  data_files:
+  - data/20/ord_dataset-2038a3c967db4a32a8fbce288437e929.parquet
+- config_name: ord_dataset-2be11f57f3304e678ea8469baf6dd1bc
+  data_files:
+  - data/2b/ord_dataset-2be11f57f3304e678ea8469baf6dd1bc.parquet
+- config_name: ord_dataset-2be30f5d8dcd471aa6ad410bdee05902
+  data_files:
+  - data/2b/ord_dataset-2be30f5d8dcd471aa6ad410bdee05902.parquet
+- config_name: ord_dataset-31989f1b2b9d4885b1dd2d9982da4517
+  data_files:
+  - data/31/ord_dataset-31989f1b2b9d4885b1dd2d9982da4517.parquet
+- config_name: ord_dataset-35a5a513f1dd44a3a97c88da99f81a00
+  data_files:
+  - data/35/ord_dataset-35a5a513f1dd44a3a97c88da99f81a00.parquet
+- config_name: ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72
+  data_files:
+  - data/3b/ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72.parquet
+- config_name: ord_dataset-3b8a2ef300e145468579027f206a3ac8
+  data_files:
+  - data/3b/ord_dataset-3b8a2ef300e145468579027f206a3ac8.parquet
+- config_name: ord_dataset-46ff9a32d9e04016b9380b1b1ef949c3
+  data_files:
+  - data/46/ord_dataset-46ff9a32d9e04016b9380b1b1ef949c3.parquet
+- config_name: ord_dataset-47eaacc46c3a4487bbdf99adb1a15e41
+  data_files:
+  - data/47/ord_dataset-47eaacc46c3a4487bbdf99adb1a15e41.parquet
+- config_name: ord_dataset-488402f6ec0d441ca2f7d6fabea7c220
+  data_files:
+  - data/48/ord_dataset-488402f6ec0d441ca2f7d6fabea7c220.parquet
+- config_name: ord_dataset-4d431564f3ef4e9c91d8da5836f4eae6
+  data_files:
+  - data/4d/ord_dataset-4d431564f3ef4e9c91d8da5836f4eae6.parquet
+- config_name: ord_dataset-52bd3b0ec72c443aab113bcea09bf3f4
+  data_files:
+  - data/52/ord_dataset-52bd3b0ec72c443aab113bcea09bf3f4.parquet
+- config_name: ord_dataset-5415f83da68e4797856ddd330dda5c61
+  data_files:
+  - data/54/ord_dataset-5415f83da68e4797856ddd330dda5c61.parquet
+- config_name: ord_dataset-5481550056a14935b76e031fb94b88be
+  data_files:
+  - data/54/ord_dataset-5481550056a14935b76e031fb94b88be.parquet
+- config_name: ord_dataset-5540e162c09f4c04905ddc8ba9c931c6
+  data_files:
+  - data/55/ord_dataset-5540e162c09f4c04905ddc8ba9c931c6.parquet
+- config_name: ord_dataset-55de08a995554f558c25fc43eac62359
+  data_files:
+  - data/55/ord_dataset-55de08a995554f558c25fc43eac62359.parquet
+- config_name: ord_dataset-5c9a10329a8a48968d18879a48bb8ab2
+  data_files:
+  - data/5c/ord_dataset-5c9a10329a8a48968d18879a48bb8ab2.parquet
+- config_name: ord_dataset-5e8318f0dda04b398c14f4c3adfeb32c
+  data_files:
+  - data/5e/ord_dataset-5e8318f0dda04b398c14f4c3adfeb32c.parquet
+- config_name: ord_dataset-5eb7f2689f4a42eba63ad9e37e49a5cd
+  data_files:
+  - data/5e/ord_dataset-5eb7f2689f4a42eba63ad9e37e49a5cd.parquet
+- config_name: ord_dataset-675eddcaa6674ce3ae61e79bbc1e1c08
+  data_files:
+  - data/67/ord_dataset-675eddcaa6674ce3ae61e79bbc1e1c08.parquet
+- config_name: ord_dataset-68cb8b4b2b384e3d85b5b1efae58b203
+  data_files:
+  - data/68/ord_dataset-68cb8b4b2b384e3d85b5b1efae58b203.parquet
+- config_name: ord_dataset-6a0bfcdf53a64c07987822162ae591e2
+  data_files:
+  - data/6a/ord_dataset-6a0bfcdf53a64c07987822162ae591e2.parquet
+- config_name: ord_dataset-7acd6ad2bf4d4cff841cad008ab726d5
+  data_files:
+  - data/7a/ord_dataset-7acd6ad2bf4d4cff841cad008ab726d5.parquet
+- config_name: ord_dataset-7d8f5fd922d4497d91cb81489b052746
+  data_files:
+  - data/7d/ord_dataset-7d8f5fd922d4497d91cb81489b052746.parquet
+- config_name: ord_dataset-805ad863feef48579d95d86a728035f4
+  data_files:
+  - data/80/ord_dataset-805ad863feef48579d95d86a728035f4.parquet
+- config_name: ord_dataset-89b083710e2d441aa0040c361d63359f
+  data_files:
+  - data/89/ord_dataset-89b083710e2d441aa0040c361d63359f.parquet
+- config_name: ord_dataset-8d1e28ec1f6b4ee8ad372e0b5ed7a62e
+  data_files:
+  - data/8d/ord_dataset-8d1e28ec1f6b4ee8ad372e0b5ed7a62e.parquet
+- config_name: ord_dataset-99c23cf435dc42f1af884053bc8b11c7
+  data_files:
+  - data/99/ord_dataset-99c23cf435dc42f1af884053bc8b11c7.parquet
+- config_name: ord_dataset-9b8aa9a7835143ef8ce3f70abfab7545
+  data_files:
+  - data/9b/ord_dataset-9b8aa9a7835143ef8ce3f70abfab7545.parquet
+- config_name: ord_dataset-a12fa15d036d489c971b0b514caeae52
+  data_files:
+  - data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.parquet
+- config_name: ord_dataset-ac78456835404910b3a4c840248b6ac9
+  data_files:
+  - data/ac/ord_dataset-ac78456835404910b3a4c840248b6ac9.parquet
+- config_name: ord_dataset-b440f8c90b6343189093770060fc4098
+  data_files:
+  - data/b4/ord_dataset-b440f8c90b6343189093770060fc4098.parquet
+- config_name: ord_dataset-bc349c19b4384756a2aee8aa525b6c2a
+  data_files:
+  - data/bc/ord_dataset-bc349c19b4384756a2aee8aa525b6c2a.parquet
+- config_name: ord_dataset-c5b00523487a4211a194160edf45e9ab
+  data_files:
+  - data/c5/ord_dataset-c5b00523487a4211a194160edf45e9ab.parquet
+- config_name: ord_dataset-c703268ea43a4c7e802c6048b6166b34
+  data_files:
+  - data/c7/ord_dataset-c703268ea43a4c7e802c6048b6166b34.parquet
+- config_name: ord_dataset-cbcc4048add7468e850b6ec42549c70d
+  data_files:
+  - data/cb/ord_dataset-cbcc4048add7468e850b6ec42549c70d.parquet
+- config_name: ord_dataset-ce5045aceb214cfc8bfd0ef3031e2737
+  data_files:
+  - data/ce/ord_dataset-ce5045aceb214cfc8bfd0ef3031e2737.parquet
+- config_name: ord_dataset-d26118acda314269becc35db5c22dc59
+  data_files:
+  - data/d2/ord_dataset-d26118acda314269becc35db5c22dc59.parquet
+- config_name: ord_dataset-d319c2a22ecf4ce59db1a18ae71d529c
+  data_files:
+  - data/d3/ord_dataset-d319c2a22ecf4ce59db1a18ae71d529c.parquet
+- config_name: ord_dataset-d92976309c3a48a3a64a4cf5e7048086
+  data_files:
+  - data/d9/ord_dataset-d92976309c3a48a3a64a4cf5e7048086.parquet
+- config_name: ord_dataset-dc0249930af34d17a3c76881a762aebf
+  data_files:
+  - data/dc/ord_dataset-dc0249930af34d17a3c76881a762aebf.parquet
+- config_name: ord_dataset-e7830cd6b11158b43994ccfb5ee9acb3
+  data_files:
+  - data/e7/ord_dataset-e7830cd6b11158b43994ccfb5ee9acb3.parquet
+- config_name: ord_dataset-eeba974d3c284aed86d1c1d442260a1e
+  data_files:
+  - data/ee/ord_dataset-eeba974d3c284aed86d1c1d442260a1e.parquet
+- config_name: ord_dataset-fc83743b978f4deea7d6856deacbfe53
+  data_files:
+  - data/fc/ord_dataset-fc83743b978f4deea7d6856deacbfe53.parquet
+- config_name: ord_dataset-feaf1b793c6d408aaec1cac7cc3ceadc
+  data_files:
+  - data/fe/ord_dataset-feaf1b793c6d408aaec1cac7cc3ceadc.parquet
+---
+
 # ord-data
 
 ![](https://github.com/Open-Reaction-Database/ord-data/workflows/Validation/badge.svg)
@@ -221,3 +453,20 @@ git -c lfs.pushurl=https://github.com/open-reaction-database/ord-data.git/info/l
 
 Reads stay on the mirror; only your uploads go to GitHub. On merge to `main`,
 `huggingface_mirror.yml` copies the new objects to Hugging Face.
+
+## Citation
+
+If you use this dataset, please cite the Open Reaction Database paper:
+
+```bibtex
+@article{kearnes2021ord,
+  author = {Kearnes, Steven M. and Maser, Michael R. and Wleklinski, Michael and Kast, Anton and Doyle, Abigail G. and Dreher, Spencer D. and Hawkins, Joel M. and Jensen, Klavs F. and Coley, Connor W.},
+  title = {The Open Reaction Database},
+  journal = {Journal of the American Chemical Society},
+  year = {2021},
+  volume = {143},
+  number = {45},
+  pages = {18820--18826},
+  doi = {10.1021/jacs.1c09820},
+}
+```