andreshyer
commented
4 years ago checks fail because the test scripts can not find the files since they were moved
Closed andreshyer closed 4 years ago
andreshyer
commented
4 years ago checks fail because the test scripts can not find the files since they were moved
pep8speaks
commented
4 years ago Hello @andreshyer! Thanks for updating this PR.
barzilay_predict_example.py:Line 7:54: W291 trailing whitespace Line 6:69: W291 trailing whitespace
core/analysis.py:Line 73:25: E261 at least two spaces before inline comment Line 73:21: E231 missing whitespace after ',' Line 73:5: E303 too many blank lines (2) Line 41:101: E501 line too long (106 > 100 characters) Line 41:12: E203 whitespace before ',' Line 40:101: E501 line too long (143 > 100 characters) Line 39:25: E261 at least two spaces before inline comment Line 39:21: E231 missing whitespace after ',' Line 19:60: E231 missing whitespace after ',' Line 19:37: E231 missing whitespace after ','
core/barzilay_predict.py:Line 7:101: E501 line too long (101 > 100 characters)
core/misc.py:Line 21:1: E305 expected 2 blank lines after class or function definition, found 1 Line 9:1: E302 expected 2 blank lines, found 1
core/models.py:Line 131:1: E303 too many blank lines (5) Line 73:101: E501 line too long (126 > 100 characters) Line 70:101: E501 line too long (114 > 100 characters) Line 63:101: E501 line too long (110 > 100 characters) Line 60:101: E501 line too long (108 > 100 characters) Line 47:101: E501 line too long (104 > 100 characters) Line 38:101: E501 line too long (146 > 100 characters) Line 31:5: E303 too many blank lines (3) Line 27:101: E501 line too long (104 > 100 characters) Line 14:1: E302 expected 2 blank lines, found 1
main.py:Line 86:1: W391 blank line at end of file Line 84:1: E305 expected 2 blank lines after class or function definition, found 4 Line 70:5: E303 too many blank lines (4) Line 46:101: E501 line too long (110 > 100 characters) Line 46:17: E115 expected an indented block (comment) Line 34:41: E261 at least two spaces before inline comment Line 32:24: E261 at least two spaces before inline comment Line 22:58: E231 missing whitespace after ',' Line 22:51: E231 missing whitespace after ',' Line 22:44: E231 missing whitespace after ',' Line 22:37: E231 missing whitespace after ',' Line 22:30: E231 missing whitespace after ',' Line 19:49: E231 missing whitespace after ',' Line 11:1: E302 expected 2 blank lines, found 1
test_features.py:Line 38:101: E501 line too long (105 > 100 characters) Line 27:101: E501 line too long (110 > 100 characters)
Added a working example of how to use DMPNN as outlined in the Barzilay paper, updated the requirements file to add dependency for chemprop, and heavy reorganization of files.
I wanted to be able to integrate DMPNN into our workflow, but I had a hard time finding a proper place for it. To ensure that I did not break anything, I keep the Brazilay scripts separate from the rest of the scripts, and added an example script showing how to use them. It should be easy to integrate, since the scripts do everything pretty seamlessly.
Also, I reorganized the files. The files got to be very messy for me. Please help test and make sure I did not break anything. I tested the scripts with the featurization script, but something still is likely to have broken from moving all the files around.