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25 Commits

Author SHA1 Message Date
e26d5a21e3 [Enhancement] Refactor Dataset (#184)
# Summary
I have introduced a new base `class Dataset` in `ml.py` which all datasets should subclass. It stores the dataset as a polars DataFrame with the column names and number of columns determined by the subclass. It implements generic methods such as `add_row`, `at`, `limit` and dataset saving. It also details abstract methods required by the subclasses. These include `X`, `y` and `generate_dataset`.

There are two subclasses that currently exist. `RuleBasedDataset` for the MLRR models and `EnviFormerDataset` for the enviFormer models.

# Old Dataset to New RuleBasedDataset Functionality Translation

- [x] \_\_init\_\_
    - self.columns and self.num_labels moved to base Dataset class
    - self.data moved to base class with name self.df along with initialising from list or from another DataFrame
    - struct_features, triggered and observed remain the same
- [x] \_block\_indices
    - function moved to base Dataset class
- [x] structure_id
    - stays in RuleBasedDataset, now requires an index for the row of interest
- [x] add_row
    - moved to base Dataset class, now calls add_rows so one or more rows can be added at a time
- [x] times_triggered
    - stays in RuleBasedDataset, now does a look up using polars df.filter
- [x] struct_features (see init)
- [x] triggered (see init)
- [x] observed (see init)
- [x] at
    - removed in favour of indexing with getitem
- [x] limit
    - removed in favour of indexing with getitem
- [x] classification_dataset
    - stays in RuleBasedDataset, largely the same just with new dataset construction using add_rows
- [x] generate_dataset
    - stays in RuleBasedDataset, largely the same just with new dataset construction using add_rows
- [x] X
    - moved to base Dataset as @abstract_method, RuleBasedDataset implementation functionally the same but uses polars
- [x] trig
    - stays in RuleBasedDataset, functionally the same but uses polars
- [x] y
    - moved to base Dataset as @abstract_method, RuleBasedDataset implementation functionally the same but uses polars
- [x] \_\_get_item\_\_
    - moved to base dataset, now passes item to the dataframe for polars to handle
- [x] to_arff
    - stays in RuleBasedDataset, functionally the same but uses polars
- [x] \_\_repr\_\_
    - moved to base dataset
- [x] \_\_iter\_\_
    - moved to base Dataset, now uses polars iter_rows

# Base Dataset class Features
The following functions are available in the base Dataset class

- init - Create the dataset from a list of columns and data in format list of list. Or can create a dataset from a polars Dataframe, this is essential for recreating itself during indexing. Can create an empty dataset by just passing column names.
- add_rows - Add rows to the Dataset, we check that the new data length is the same but it is presumed that the column order matches the existing dataframe
- add_row - Add one row, see add_rows
- block_indices - Returns the column indices that start with the given prefix
- columns - Property, returns dataframe.columns
- shape - Property, returns dataframe.shape
- X - Abstract method to be implemented by the subclasses, it should represent the input to a ML model
- y - Abstract method to be implemented by the subclasses, it should represent the target for a ML model
- generate_dataset - Abstract and static method to be implemented by the subclasses, should return an initialised subclass of Dataset
- iter - returns the iterable from dataframe.iter_rows()
- getitem - passes the item argument to the dataframe. If the result of indexing the dataframe is another dataframe, the new dataframe is  packaged into a new Dataset of the same subclass. If the result of indexing is something else (int, float, polar Series) return the result.
- save - Pickle and save the dataframe to the given path
- load - Static method to load the dataset from the given path
- to_numpy - returns the dataframe as a numpy array. Required for compatibility with training of the ECC model
- repr - return a representation of the dataset
- len - return the length of the dataframe
- iter_rows - Return dataframe.iterrows with arguments passed through. Mainly used to get the named iterable which returns rows of the dataframe as dict of column names: column values instead of tuple of column values.
- filter - pass to dataframe.filter and recreates self with the result
- select - pass to dataframe.select and recreates self with the result
- with_columns - pass to dataframe.with_columns and recreates self with the result
- sort - pass to dataframe.sort and recreates self with the result
- item - pass to dataframe.item
- fill_nan - fill the dataframe nan's with value
- height - Property, returns the height (number of rows) of the dataframe

- [x] App domain
- [x] MACCS alternatives

Co-authored-by: Liam Brydon <62733830+MyCreativityOutlet@users.noreply.github.com>
Reviewed-on: enviPath/enviPy#184
Reviewed-by: jebus <lorsbach@envipath.com>
Co-authored-by: liambrydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: liambrydon <lbry121@aucklanduni.ac.nz>
2025-11-07 08:46:17 +13:00
386098b8a6 [Feature] EnzymeLink Annotations (#152)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#152
2025-10-15 19:35:26 +13:00
68a3f3b982 [Feature] Alias Support (#151)
Fixes #149

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#151
2025-10-09 23:14:34 +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
b5c759d74e [Feature] Register / Login / Logout View Testing (#126)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#126
2025-09-19 06:44:25 +12:00
b3079834c1 [Fix] Registering Issue (#125)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#125
2025-09-19 01:17:03 +12:00
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
7905a8c2c1 [Bug] Fixes for Group handling, Load all objects only if necessary (#113)
Fixes #109
Fixes #110
Fixes #111
Fixes #112

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#113
2025-09-11 18:19:27 +12:00
62e6448448 [Feature] Legacy Package Import (#106)
Fixes #105

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#106
2025-09-11 01:18:04 +12:00
e82fe7e87e [Feature] Initial Active Directory / Entra Login (#101)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#101
2025-09-10 08:29:27 +12:00
2babe7f7e2 [Feature] Scenario Creation (#78)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#78
2025-09-02 08:06:18 +12:00
00d9188c0c Copy Objects between Packages (#59)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#59
2025-08-28 06:27:11 +12:00
b95ec98a2f Added Shortcut to make Packages Public (#54)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#54
2025-08-22 07:31:08 +12:00
c3c1d4f5cf App Domain Pathway Prediction (#47)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#47
2025-08-19 02:53:56 +12:00
1267ca8ace Enable App Domain Assessment on Model Page (#45)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#45
2025-08-12 09:02:11 +12:00
579cd519d0 Experimental App Domain (#43)
Backend App Domain done, Frontend missing

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#43
2025-08-08 20:52:21 +12:00
280ddc7205 Fixed UUID vs str comparison when getting User (#42)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#42
2025-07-31 09:11:52 +12:00
026189ccd9 First Issues / Improvements detected in Beta (#36)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#36
2025-07-24 09:57:50 +12:00
df896878f1 Basic System (#31)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#31
2025-07-23 06:47:07 +12:00
49e02ed97d feature/additional_information (#30)
Fixes #12

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#30
2025-07-19 08:10:40 +12:00
4fff78541b Implement Admin approval (#29)
This PR fixes #7

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#29
2025-07-19 06:42:50 +12:00
bcd9451450 Implement basic Group handling (#3)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#3
2025-06-26 00:18:40 +12:00
844d0708c9 Granting/Updating Permission for Packages (#2)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#2
2025-06-25 08:49:58 +12:00
ded50edaa2 Current Dev State 2025-06-23 20:13:54 +02:00