Ecnet

Latest version: v4.1.4

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2.1.1

- Updated parameter limiting with GA, per 0.6.0 PyGenetics update
- Fixed bug with MultilayerPerceptron returning "NaN" values
- Changed default parameter bounds for ABC tuning
- Added "sort_string" argument for Server.import_data
- Added "Getting Started" tutorial for new users

2.1.0

- Integrated various tools:
- Database creation tool (wrappers for Open Babel, PaDEL-Descriptor)
- Using project tool (supply text w/ molecules, ECNet .prj file)
- Get SMILES from molecule name (PubChemPy)
- Convert SMILES to MDL/SDF
- Convert MDL/SDF to QSPR descriptors
- Added unit tests for database creation tool, using project tool
- Removed command line tools (integrated, above)
- Added various databases:
- Cloud point
- Pour point
- Yield sooting index

2.0.1

- Fixed bug where Server.train() did not obtain shuffled sets from its DataFrame if the user is shuffling sets for each candidate neural network
- Server._sets is now public instead of private
- Removed unnecessary import in ecnet\model.py
- Added a suite of tools for creating an ECNet-formatted database:
- **tools\create_ecnet_db.py** (aggregates SMILES, QSPR descriptors for database creation)
- **tools\name_to_smiles.py** (uses PubChemPy to obtain SMILES strings for supplied molecule names)
- **tools\smiles_to_qspr.py** (generates QSPR descriptors from SMILES strings using Open Babel and PaDEL-Descriptor)
- added version of **PaDEL-Descriptor**
- added how-to-use documentation (**tools\README.md**)

2.0.0

- Rework of Server method arguments, functionality
- This includes an API change (check your scripts!)
- Rework of Server training/selection algorithms
- Improvements to logging
- Rework of model saving/loading
- When input dimensionality is reduced, selected inputs are applied to current data immediately
- Updates to hyperparameter tuning
- Can now shuffle data sets for each bee
- Supports ECabc 2.1.0

1.6.0

- Added support for logging with the ColorLogging package
- Updated docstrings, uses Google's documentation format
- Modules now only import functions/classes they use instead of whole packages
- Added unit testing for Server methods
- Updated genetic limiting per PyGenetics 0.5.0 update
- Made project variables accessible
- Updated documentation
- Moved Server method documentation to ecnet/README.md
- Updated README.md to include more code block examples
- Updated terminology, project scope, clarity

1.5.3

- Added support for PyGenetics multiprocessing for limiting input parameter dimensionality

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