-
Notifications
You must be signed in to change notification settings - Fork 14
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
21 changed files
with
97,047 additions
and
94,445 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,5 +1,3 @@ | ||
# retrosynthesizability data | ||
|
||
- `retro.txt`: File containing the results that were already assembled in previous queries for fragment pairs or those that will be queried in future searches. It contains \[pair SMILES\]; \[child(ren) 1 SMILES\]; \[child(ren) 2 SMILES\]; \[plausibility/ies\] for every requested fragment pair. | ||
|
||
**Note:** The ASKCOS results for the given KinFragLib data are already precomputed, thus for that ASKCOS does not need to be installed to successfully run this notebook. However, if the notebook is executed on new data, the ASKCOS needs to be installed beforehand. To install ASKCOS, please follow the installation given at [https://askcos-docs.mit.edu/](https://askcos-docs.mit.edu/guide/1-Introduction/1.1-Introduction.html). | ||
- `retro.txt`: File containing the results that were already assembled in previous queries for fragment pairs or those that will be queried in future searches. It contains \[pair SMILES\]; \[child(ren) 1 SMILES\]; \[child(ren) 2 SMILES\]; \[plausibility/ies\] for every requested fragment pair. |
111,436 changes: 63,118 additions & 48,318 deletions
111,436
data/filters/retrosynthesizability/retro.txt
Large diffs are not rendered by default.
Oops, something went wrong.
Oops, something went wrong.