Da fix

[qle2]

I'm done with refactoring deepchem into our pipeline. Here's some of the changes: The refactoring change a bit of how we usually set up our models in main.py. Examples on how to set up a model can be found in single_model and main.py . We can now use different splitting methods from deepchem !!!. The keywords are random, scaffold and index. There's a problem with scaffold and index when there's validation and the percentage is NOT 80/10/10. Everything works perfectly fine if there's no validation. I'm still trying to fine out if this is a me problem or a deepchem problem
I also refactored our current ontology so that it will display the correct splitting, scaling and tuning methods in Neo4j

[pep8speaks]

Hello @qle2! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

• In the file core/Get_Task_Type.py:

Line 19:80: E501 line too long (113 > 79 characters) Line 33:80: E501 line too long (99 > 79 characters)

• In the file core/compare.py:

Line 51:55: E261 at least two spaces before inline comment Line 51:55: E262 inline comment should start with '# '

• In the file core/features.py:

Line 45:80: E501 line too long (83 > 79 characters)

• In the file core/grid.py:

Line 51:80: E501 line too long (86 > 79 characters) Line 52:80: E501 line too long (86 > 79 characters) Line 53:80: E501 line too long (86 > 79 characters) Line 54:80: E501 line too long (86 > 79 characters) Line 55:80: E501 line too long (86 > 79 characters) Line 104:80: E501 line too long (81 > 79 characters) Line 147:80: E501 line too long (81 > 79 characters) Line 201:53: E231 missing whitespace after ',' Line 292:80: E501 line too long (83 > 79 characters) Line 309:14: E203 whitespace before ':' Line 310:13: E203 whitespace before ':'

• In the file core/ingest.py:

Line 9:80: E501 line too long (116 > 79 characters) Line 10:80: E501 line too long (114 > 79 characters) Line 11:80: E501 line too long (118 > 79 characters)

• In the file core/models.py:

Line 59:80: E501 line too long (111 > 79 characters) Line 108:80: E501 line too long (119 > 79 characters) Line 136:80: E501 line too long (120 > 79 characters) Line 148:80: E501 line too long (107 > 79 characters) Line 167:41: W292 no newline at end of file

• In the file core/neo4j/models_to_neo4j.py:

Line 14:80: E501 line too long (93 > 79 characters) Line 402:80: E501 line too long (90 > 79 characters) Line 402:91: W291 trailing whitespace Line 406:80: E501 line too long (100 > 79 characters) Line 434:80: E501 line too long (115 > 79 characters)

• In the file core/regressors.py:

Line 190:80: E501 line too long (91 > 79 characters) Line 191:80: E501 line too long (107 > 79 characters) Line 213:80: E501 line too long (80 > 79 characters) Line 246:80: E501 line too long (96 > 79 characters) Line 277:47: E231 missing whitespace after ','

• In the file core/split.py:

Line 19:80: E501 line too long (111 > 79 characters) Line 39:80: E501 line too long (86 > 79 characters) Line 48:80: E501 line too long (99 > 79 characters) Line 49:80: E501 line too long (94 > 79 characters) Line 54:80: E501 line too long (84 > 79 characters) Line 57:80: E501 line too long (85 > 79 characters) Line 64:80: E501 line too long (82 > 79 characters) Line 70:80: E501 line too long (87 > 79 characters) Line 75:80: E501 line too long (110 > 79 characters) Line 77:80: E501 line too long (107 > 79 characters) Line 79:80: E501 line too long (96 > 79 characters) Line 81:80: E501 line too long (116 > 79 characters) Line 83:80: E501 line too long (100 > 79 characters) Line 85:80: E501 line too long (91 > 79 characters) Line 87:80: E501 line too long (98 > 79 characters) Line 91:80: E501 line too long (102 > 79 characters) Line 95:80: E501 line too long (97 > 79 characters) Line 96:80: E501 line too long (103 > 79 characters) Line 97:80: E501 line too long (99 > 79 characters) Line 102:80: E501 line too long (110 > 79 characters) Line 105:53: E127 continuation line over-indented for visual indent Line 105:80: E501 line too long (115 > 79 characters) Line 106:80: E501 line too long (119 > 79 characters) Line 106:89: E127 continuation line over-indented for visual indent Line 107:80: E501 line too long (110 > 79 characters) Line 107:89: E127 continuation line over-indented for visual indent Line 108:80: E501 line too long (102 > 79 characters) Line 108:89: E127 continuation line over-indented for visual indent Line 119:80: E501 line too long (90 > 79 characters) Line 132:80: E501 line too long (88 > 79 characters) Line 134:80: E501 line too long (82 > 79 characters) Line 135:80: E501 line too long (85 > 79 characters) Line 136:80: E501 line too long (87 > 79 characters) Line 150:80: E501 line too long (90 > 79 characters) Line 161:80: E501 line too long (89 > 79 characters) Line 162:80: E501 line too long (110 > 79 characters) Line 162:85: E128 continuation line under-indented for visual indent Line 163:80: E501 line too long (102 > 79 characters) Line 166:80: E501 line too long (83 > 79 characters) Line 167:79: E128 continuation line under-indented for visual indent Line 167:80: E501 line too long (117 > 79 characters) Line 170:80: E501 line too long (85 > 79 characters) Line 171:80: E501 line too long (118 > 79 characters) Line 171:81: E128 continuation line under-indented for visual indent Line 179:80: E501 line too long (119 > 79 characters) Line 184:5: E306 expected 1 blank line before a nested definition, found 0 Line 197:80: E501 line too long (109 > 79 characters) Line 213:80: E501 line too long (119 > 79 characters) Line 214:11: E128 continuation line under-indented for visual indent Line 214:80: E501 line too long (92 > 79 characters) Line 215:11: E128 continuation line under-indented for visual indent Line 215:80: E501 line too long (86 > 79 characters) Line 217:80: E501 line too long (115 > 79 characters) Line 218:11: E128 continuation line under-indented for visual indent Line 218:88: W292 no newline at end of file

• In the file core/storage/__init__.py:

Line 2:80: E501 line too long (117 > 79 characters)

• In the file core/storage/misc.py:

Line 372:80: E501 line too long (80 > 79 characters) Line 373:80: E501 line too long (112 > 79 characters) Line 374:80: E501 line too long (118 > 79 characters) Line 375:80: E501 line too long (108 > 79 characters) Line 376:80: E501 line too long (117 > 79 characters) Line 382:80: E501 line too long (103 > 79 characters) Line 383:80: E501 line too long (86 > 79 characters) Line 390:80: E501 line too long (87 > 79 characters)

• In the file core/storage/mysql.py:

Line 48:80: E501 line too long (95 > 79 characters)

• In the file core/train.py:

Line 131:80: E501 line too long (113 > 79 characters) Line 132:80: E501 line too long (118 > 79 characters)

• In the file examples_scripts/descriptastorus-example.py:

Line 10:1: E303 too many blank lines (3)

• In the file main.py:

Line 73:19: E127 continuation line over-indented for visual indent Line 73:80: E501 line too long (89 > 79 characters) Line 102:80: E501 line too long (91 > 79 characters) Line 104:80: E501 line too long (100 > 79 characters) Line 128:80: E501 line too long (98 > 79 characters) Line 138:80: E501 line too long (97 > 79 characters) Line 140:80: E501 line too long (85 > 79 characters) Line 150:80: E501 line too long (92 > 79 characters) Line 158:80: E501 line too long (94 > 79 characters) Line 224:80: E501 line too long (97 > 79 characters) Line 228:80: E501 line too long (100 > 79 characters) Line 238:80: E501 line too long (99 > 79 characters) Line 240:80: E501 line too long (87 > 79 characters) Line 246:80: E501 line too long (94 > 79 characters)

• In the file recommender_dev/cleanup_results.py:

Line 20:80: E501 line too long (115 > 79 characters) Line 42:80: E501 line too long (85 > 79 characters) Line 43:80: E501 line too long (84 > 79 characters) Line 44:80: E501 line too long (96 > 79 characters) Line 45:80: E501 line too long (101 > 79 characters) Line 46:80: E501 line too long (87 > 79 characters) Line 47:80: E501 line too long (84 > 79 characters) Line 48:80: E501 line too long (82 > 79 characters) Line 49:80: E501 line too long (88 > 79 characters) Line 50:80: E501 line too long (100 > 79 characters) Line 51:80: E501 line too long (107 > 79 characters) Line 73:80: E501 line too long (80 > 79 characters) Line 74:80: E501 line too long (80 > 79 characters) Line 75:80: E501 line too long (80 > 79 characters) Line 76:80: E501 line too long (80 > 79 characters) Line 77:80: E501 line too long (80 > 79 characters) Line 78:80: E501 line too long (80 > 79 characters) Line 79:80: E501 line too long (80 > 79 characters) Line 80:80: E501 line too long (80 > 79 characters) Line 81:80: E501 line too long (80 > 79 characters) Line 82:80: E501 line too long (80 > 79 characters) Line 102:80: E501 line too long (94 > 79 characters)

• In the file recommender_dev/molecules.py:

Line 14:80: E501 line too long (100 > 79 characters) Line 24:80: E501 line too long (116 > 79 characters) Line 25:80: E501 line too long (86 > 79 characters) Line 36:1: W293 blank line contains whitespace Line 38:1: W293 blank line contains whitespace Line 41:1: W293 blank line contains whitespace Line 44:1: W293 blank line contains whitespace Line 47:1: W293 blank line contains whitespace Line 49:80: E501 line too long (99 > 79 characters) Line 50:1: W293 blank line contains whitespace Line 52:1: W293 blank line contains whitespace Line 63:80: E501 line too long (81 > 79 characters) Line 72:80: E501 line too long (116 > 79 characters) Line 73:80: E501 line too long (86 > 79 characters) Line 84:1: W293 blank line contains whitespace Line 88:1: W293 blank line contains whitespace Line 92:1: W293 blank line contains whitespace Line 93:43: W291 trailing whitespace Line 95:1: W293 blank line contains whitespace Line 96:1: W293 blank line contains whitespace Line 100:80: E501 line too long (81 > 79 characters) Line 109:80: E501 line too long (96 > 79 characters) Line 110:80: E501 line too long (86 > 79 characters) Line 113:80: E501 line too long (99 > 79 characters) Line 123:1: W293 blank line contains whitespace Line 127:1: W293 blank line contains whitespace Line 133:80: E501 line too long (99 > 79 characters) Line 136:80: E501 line too long (81 > 79 characters) Line 154:80: E501 line too long (161 > 79 characters) Line 155:80: E501 line too long (167 > 79 characters) Line 168:80: E501 line too long (85 > 79 characters) Line 169:80: E501 line too long (83 > 79 characters) Line 197:1: W391 blank line at end of file

• In the file recommender_dev/recommender.py:

Line 9:80: E501 line too long (82 > 79 characters) Line 31:80: E501 line too long (100 > 79 characters) Line 36:80: E501 line too long (112 > 79 characters) Line 45:80: E501 line too long (82 > 79 characters) Line 60:80: E501 line too long (101 > 79 characters) Line 87:80: E501 line too long (101 > 79 characters) Line 93:80: E501 line too long (86 > 79 characters) Line 101:80: E501 line too long (114 > 79 characters) Line 102:80: E501 line too long (109 > 79 characters) Line 106:80: E501 line too long (114 > 79 characters) Line 107:80: E501 line too long (111 > 79 characters) Line 111:80: E501 line too long (114 > 79 characters) Line 112:80: E501 line too long (108 > 79 characters) Line 115:80: E501 line too long (106 > 79 characters) Line 116:80: E501 line too long (120 > 79 characters) Line 120:80: E501 line too long (86 > 79 characters) Line 121:80: E501 line too long (82 > 79 characters) Line 122:80: E501 line too long (92 > 79 characters) Line 123:80: E501 line too long (88 > 79 characters) Line 124:80: E501 line too long (92 > 79 characters) Line 125:80: E501 line too long (86 > 79 characters)

Comment last updated at 2021-01-07 17:26:59 UTC