Ecnet

- Addition of the "smiles_to_descriptors" function
- Database creation functions now use the "smiles_to_descriptors" function, bypassing the use of OpenBabel (used for SMILES -> MDL -> descriptors)
- Updated relevant documentation

- STRING and GROUP attributes for DataPoints (rows in an ECNet-formatted database) can now be accessed as object attributes. For example:

python
>>> from ecnet.utils.data_utils import DataFrame
>>> df = DataFrame('my_database.csv')
>>> first_entry = df.data_points[0]
>>> print(first_entry.SMILES) SMILES is a STRING column in the supplied database
C
>>> print(getattr(first_entry, 'Compound Name') STRINGs with spaces are obtained like this
Methane


- Additional STRING columns can be supplied when creating an ECNet-formatted database
- Fixed issue where YAML package was throwing a loader warning
- Suppressed TensorFlow warnings about deprecation
- Updates to documentation
- Other minor changes

- Added "set_spawn_method", fixes multiprocessing on Unix systems
- Databases can now be constructed with fingerprints instead of descriptors
- "get_smiles" function now returns an empty string if the molecule is not found on PubChem
- Slight updates to logging
- Hyperparameter tuning bug fix

- Server object refactor
- Includes API changes
- Update to ML back end (raw TensorFlow -> Keras)
- Logging moved to separate module
- Input descriptor limiting now uses random forest regression, via ditto-lib 1.0.0
- Implemented ReadTheDocs page
- Added classes for parity plot generation
- Updated hyperparameter tuning for ECabc 2.2.2 release
- Implemented methods for removing outliers, via ditto-lib 1.0.0

- 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

- 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