pep8speaks
commented
4 years ago Hello @Dlux804! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
- In the file
core/mol_view.py:
Line 12:1: E302 expected 2 blank lines, found 1 Line 13:80: E501 line too long (98 > 79 characters) Line 15:8: E221 multiple spaces before operator Line 17:33: E231 missing whitespace after ',' Line 24:80: E501 line too long (87 > 79 characters) Line 30:60: E231 missing whitespace after ',' Line 39:80: E501 line too long (81 > 79 characters) Line 45:80: E501 line too long (101 > 79 characters)
- In the file
core/regressors.py:
Line 18:22: E251 unexpected spaces around keyword / parameter equals Line 18:24: E251 unexpected spaces around keyword / parameter equals Line 18:36: E251 unexpected spaces around keyword / parameter equals Line 18:38: E251 unexpected spaces around keyword / parameter equals Line 18:56: E251 unexpected spaces around keyword / parameter equals Line 18:58: E251 unexpected spaces around keyword / parameter equals Line 18:80: E501 line too long (80 > 79 characters) Line 20:80: E501 line too long (104 > 79 characters) Line 24:80: E501 line too long (133 > 79 characters) Line 25:80: E501 line too long (87 > 79 characters) Line 26:80: E501 line too long (126 > 79 characters) Line 28:80: E501 line too long (117 > 79 characters) Line 32:80: E501 line too long (98 > 79 characters) Line 37:80: E501 line too long (118 > 79 characters) Line 40:80: E501 line too long (112 > 79 characters) Line 43:1: E302 expected 2 blank lines, found 1 Line 45:80: E501 line too long (92 > 79 characters) Line 50:80: E501 line too long (116 > 79 characters) Line 54:1: E303 too many blank lines (3) Line 54:80: E501 line too long (121 > 79 characters) Line 54:87: E251 unexpected spaces around keyword / parameter equals Line 54:89: E251 unexpected spaces around keyword / parameter equals Line 54:94: E261 at least two spaces before inline comment Line 71:80: E501 line too long (105 > 79 characters) Line 79:20: E251 unexpected spaces around keyword / parameter equals Line 114:29: W292 no newline at end of file
features.py: removeRDKit_calculatedcolumn from featurized dataframe. TheTruecolumn created by descriptastorus messes with NN and likely adversely affects other models as well. Fixes issue #46models.py: Added storing input shape to MLmodel instance as self.in_shape. Based on featurization shape. This is necessary for neural network infrastructure to come.mol_view.py: New file. Contains simple functions for converting SMILES to canonical and visualizing molecules.regressors.py: Began adding necessary functions for neural networks. One to build the model architecture, another to wrap Keras model in sklearn wrapper. No old regressors changed.mlapp.yml: moved tensorflow to the section above Barzilay requirements, since we now require it..gitignore: Added my ipynb to git ignore so it does not get added to dev branch.