Commit Graph

6 Commits

Author SHA1 Message Date
901de4640c [Fix] Stereochemistry prediction handling (#228 and #238) (#250)
**This pull request will need a separate migration pull-request**

I have added an alert box in two places when the user tries to predict with stereo chemistry.

When a user predicts a pathway with stereo chemistry an alert box is shown in that node's hover.
To do this I added two new fields. Pathway now has a "predicted" BooleanField indicating whether it was predicted or not. It is set to True if the pathway mode for prediction is "predict" or "incremental" and False if it is "build". I think it is a flag that could be useful in the future, perhaps for analysing how many predicted pathways are in enviPath?
Node now has a `stereo_removed` BooleanField which is set to True if the Node's parent Pathways has "predicted" as true and the node SMILES has stereochemistry.
<img width="500" alt="{927AC9FF-DBC9-4A19-9E6E-0EDD3B08C7AC}.png" src="attachments/69ea29bc-c2d2-4cd2-8e98-aae5c5737f69">

When a user does a prediction on a model's page it shows at the top of the list. This did not require any new fields as the entered SMILES does not get saved anywhere.
<img width="500" alt="{BED66F12-5F07-419E-AAA6-FE1FE5B4F266}.png" src="attachments/5fcc3a9b-4d1a-4e48-acac-76b7571f6507">

I think the alert box is an alright solution but if you have a great idea for something that looks/fits better please change it or let me know.

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#250
Co-authored-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
2025-12-03 10:19:34 +13:00
e8ae494c16 [Feature] Implemented SMARTS filtering for Rules (#246)
Reactant Filter SMARTS as well as Product Filter SMARTS are now reflected when applying rules.

Fixes #245

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#246
2025-11-28 23:28:41 +13:00
a8554c903c [Enhancement] Swappable Packages (#216)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#216
Reviewed-by: liambrydon <lbry121@aucklanduni.ac.nz>
Reviewed-by: Tobias O <tobias.olenyi@envipath.com>
2025-11-14 21:42:39 +13:00
afeb56622c [Chore] Linted Files (#150)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#150
2025-10-09 07:25:13 +13:00
50db2fb372 [Feature] MultiGen Eval (Backend) (#117)
Fixes #16

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#117
2025-09-18 18:40:45 +12:00
762a6b7baf [Feature] Package Export/Import (#116)
Fixes #90
Fixes #91
Fixes #115
Fixes #104

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#116
2025-09-16 02:41:10 +12:00