Initial bayer app
Show Pack Classification
Adjusted docker compose to bayer specifics
Adjusted Dockerfile for Bayer
Adding secret flags to group, add secret pools to packages
Adjusted View for Package creation
Prep configs, added Package Create Modal
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This is an initial implementation that creates a working minimal .i6z document.
It passes schema validation and can be imported into IUCLID.
Caveat:
IUCLID files target individual compounds.
Pathway is not actually covered by the format.
It can be added in either soil or water and soil OECD endpoints.
**I currently only implemented the soil endpoint for all data.**
This sort of works, and I can report all degradation products in a pathway (not a nice view, but we can report many transformation products and add a diagram attachment in the future).
Adding additional information is an absolute pain, as we need to explicitly map each type of information to the relevant OECD field.
I use the XSD scheme for validation, but unfortunately the IUCLID parser is not fully compliant and requires a specific order, etc.
The workflow is: finding the AI structure from the XSD scheme -> make the scheme validation pass -> upload to IUCLID to get obscure error messages -> guess what could be wrong -> repeat 💣
New specifications get released once per year, so we will have to update accordingly.
I believe that this should be a more expensive feature, as it requires significant effort to uphold.
Currently implemented for root compound only in SOIL:
- Soil Texture 2
- Soil Texture 1
- pH value
- Half-life per soil sample / scenario (mapped to disappearance; not sure about that).
- CEC
- Organic Matter (only Carbon)
- Moisture content
- Humidity
<img width="2123" alt="image.png" src="attachments/d29830e1-65ef-4136-8939-1825e0959c62">
<img width="2124" alt="image.png" src="attachments/ac9de2ac-bf68-4ba4-b40b-82f810a9de93">
<img width="2139" alt="image.png" src="attachments/5674c7e6-865e-420e-974a-6b825b331e6c">
Reviewed-on: enviPath/enviPy#338
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-committed-by: Tobias O <tobias.olenyi@envipath.com>
Adding users to a group or setting permissions on a package now filter for active users. Also any inactive members of group/package get marked as such.
<img width="490" alt="{3B906C71-F3AE-41E4-A61C-B8377D79F685}.png" src="attachments/09cf149a-9d7a-4560-8ce7-9f3487527ee2">
Reviewed-on: enviPath/enviPy#329
Co-authored-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
The scenarios lists both in /scenarios and /package/<id>/scenario no longer show related scenarios (children).
All related scenarios are shown on the scenario page under Related Scenarios if there are any.
<img width="500" alt="{C2D38DED-A402-4A27-A241-BC2302C62A50}.png" src="attachments/1371c177-220c-42d5-94ff-56f9fbab761f">
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#323
Co-authored-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
Add API key authentication to v1 API
Also includes:
- management command to create keys for users
- Improvements to API tests
Minor:
- more robust way to start docker dev container.
Reviewed-on: enviPath/enviPy#327
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-committed-by: Tobias O <tobias.olenyi@envipath.com>
**Warning depends on Timeseries feature to be merged**
Implements a way to display OECD 301F data on the pathway view.
This is mostly a PoC and needs to be improved once the pathway rendering is updated.
Co-authored-by: jebus <lorsbach@envipath.com>
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#319
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-committed-by: Tobias O <tobias.olenyi@envipath.com>
This implements a version of #274, relying on Pydantics built in JSON schema and JSON rendering.
Requires additional UI tagging in the ai model repo but will remove HTML tags.
Example scenario with filled information: 5882df9c-dae1-4d80-a40e-db4724271456/scenario/3a4d395a-6a6d-4154-8ce3-ced667fceec0
Reviewed-on: enviPath/enviPy#282
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-committed-by: Tobias O <tobias.olenyi@envipath.com>
I have added a list of other prediction settings to the User page and a way to change a setting to the default.
<img width="500" alt="{4EFA1273-E53A-4333-948B-8AE3597821A8}.png" src="attachments/048fdc83-1c3e-41d2-a59b-44b0337a05bf">
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#276
Reviewed-by: jebus <lorsbach@envipath.com>
Co-authored-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
## Major Changes
- Implement a REST style API app in epapi
- Currently implements a GET method for all entity types in the browse menu (both package level and global)
- Provides paginated results per default with query style filtering for reviewed vs unreviewed.
- Provides new paginated templates with thin wrappers per entity types for easier maintainability
- Implements e2e tests for the API
## Minor changes
- Added more comprehensive gitignore to cover coverage reports and other test/node.js etc. data.
- Add additional CI file for API tests that only gets triggered on API relevant changes.
## ⚠️ Currently only works with session-based authentication. Token based will be added in new PR.
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Co-authored-by: jebus <lorsbach@envipath.com>
Reviewed-on: enviPath/enviPy#243
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-committed-by: Tobias O <tobias.olenyi@envipath.com>
**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>
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
