Dataset Open Access
PaRoutes 2.0 and USPTO-based models
Samuel Genheden
This contains
- PaRoutes 2.0 reference routes and stocks.
- USPTO-based models derived from pipelines in rxnutils and aizynthtrain
Files
(5.1 GB)
| Name | Size | |
|---|---|---|
|
all_loaded_routes.json.gz
md5:7a403ac400c4e875945337dc10a787bd |
123.7 MB | Download |
|
ref_routes_n1.json
md5:8f11ca81d6d184539fa4d2c5bde215af |
64.2 MB | Download |
|
ref_routes_n5.json
md5:1da36cbada13175668c66546db6fd952 |
82.1 MB | Download |
|
ref_routes_reaction_hashes.txt
md5:ead05b84040fd8d594b936fb4cc5501a |
4.4 MB | Download |
|
selected_reactions.csv
md5:0e77ccbfd0ff650afe09148d13cb04ee |
582.6 MB | Download |
|
selected_reactions_all.csv
md5:cbe9d69502fe3e64121ad995bf6a1e09 |
3.3 GB | Download |
|
stock_n1.txt
md5:cfa7e97b0398c7e88e46c02ae5876edf |
368.8 kB | Download |
|
stock_n5.txt
md5:741a804816fd0484a683b58846e142bb |
361.0 kB | Download |
|
targets_n1.txt
md5:29425c56cd51cdb55047f9a65f088f89 |
459.1 kB | Download |
|
targets_n5.txt
md5:9ef17bb2b615259f0a2899e300e88882 |
487.8 kB | Download |
|
uspto_keras_model.hdf5
md5:b3c15fcd469e00404879ce4e04d267e8 |
274.6 MB | Download |
|
uspto_lookup.json
md5:7c4fd9cef02eec1f883c71f69493284a |
86.1 MB | Download |
|
uspto_ringbreaker_keras_model.hdf5
md5:bbe3dd5cbb87746329fe4be2ccfacc5f |
45.1 MB | Download |
|
uspto_ringbreaker_template_library.csv
md5:025076616d9f8e1103fa5de1e514321b |
41.6 MB | Download |
|
uspto_ringbreaker_unique_templates.csv.gz
md5:a6d0117ee6122e2cca3b7f8efa35541d |
373.8 kB | Download |
|
uspto_template_library.csv
md5:e40c33ae2a9907d21312137ea4f1e2d8 |
574.1 MB | Download |
|
uspto_unique_templates.csv.gz
md5:e8fb29d4dcd54073658000e212b7845a |
3.3 MB | Download |
92
3,007
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 92 | 92 |
| Downloads | 3,007 | 3,007 |
| Data volume | 416.4 GB | 416.4 GB |
| Unique views | 83 | 83 |
| Unique downloads | 824 | 824 |
Indexed in
- Publication date:
- November 22, 2022
- DOI:
-
- License (for files):
- Creative Commons Attribution 4.0 International