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Dlux804 / McQuade-Chem-ML

Development of easy to use and reproducible ML scripts for chemistry.
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Andres-Neo4j #29

Closed andreshyer closed 4 years ago

andreshyer commented 4 years ago

There have been numerous changes from the previous merge request.

Nonessential files have been removed
Explanation of code in docstrings added to ChemNeo4j and Backends
README.md added to give an overview of code

Same as before, none of the other files in the ML directories have been touched, so nothing should be broken. But, please check and make sure.

pep8speaks commented 4 years ago

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

Line 7:80: E501 line too long (102 > 79 characters) Line 10:80: E501 line too long (85 > 79 characters) Line 13:80: E501 line too long (112 > 79 characters) Line 14:80: E501 line too long (117 > 79 characters) Line 15:80: E501 line too long (113 > 79 characters) Line 16:80: E501 line too long (120 > 79 characters) Line 17:80: E501 line too long (113 > 79 characters) Line 18:80: E501 line too long (101 > 79 characters) Line 22:80: E501 line too long (111 > 79 characters) Line 26:80: E501 line too long (118 > 79 characters) Line 27:80: E501 line too long (117 > 79 characters) Line 28:80: E501 line too long (113 > 79 characters) Line 29:80: E501 line too long (114 > 79 characters) Line 30:80: E501 line too long (89 > 79 characters) Line 31:80: E501 line too long (115 > 79 characters) Line 32:80: E501 line too long (81 > 79 characters) Line 34:80: E501 line too long (114 > 79 characters) Line 39:80: E501 line too long (80 > 79 characters) Line 43:80: E501 line too long (95 > 79 characters) Line 46:80: E501 line too long (89 > 79 characters) Line 48:80: E501 line too long (85 > 79 characters) Line 49:80: E501 line too long (101 > 79 characters) Line 51:80: E501 line too long (90 > 79 characters) Line 52:80: E501 line too long (93 > 79 characters) Line 56:80: E501 line too long (83 > 79 characters) Line 57:1: W293 blank line contains whitespace Line 58:80: E501 line too long (107 > 79 characters) Line 59:80: E501 line too long (116 > 79 characters) Line 60:80: E501 line too long (118 > 79 characters) Line 61:80: E501 line too long (116 > 79 characters) Line 62:80: E501 line too long (116 > 79 characters) Line 63:1: W293 blank line contains whitespace Line 64:80: E501 line too long (111 > 79 characters) Line 64:112: W291 trailing whitespace Line 65:46: W291 trailing whitespace Line 68:80: E501 line too long (80 > 79 characters) Line 77:80: E501 line too long (95 > 79 characters) Line 80:80: E501 line too long (107 > 79 characters) Line 83:80: E501 line too long (89 > 79 characters) Line 88:80: E501 line too long (114 > 79 characters) Line 91:80: E501 line too long (98 > 79 characters) Line 96:80: E501 line too long (108 > 79 characters) Line 104:80: E501 line too long (105 > 79 characters) Line 110:80: E501 line too long (116 > 79 characters) Line 111:33: W291 trailing whitespace Line 112:1: W293 blank line contains whitespace Line 113:80: E501 line too long (88 > 79 characters) Line 114:80: E501 line too long (117 > 79 characters) Line 115:80: E501 line too long (120 > 79 characters) Line 116:29: W291 trailing whitespace Line 117:1: W293 blank line contains whitespace Line 118:80: E501 line too long (116 > 79 characters) Line 119:80: E501 line too long (115 > 79 characters) Line 120:80: E501 line too long (117 > 79 characters) Line 121:80: E501 line too long (113 > 79 characters) Line 121:114: W291 trailing whitespace Line 122:80: E501 line too long (118 > 79 characters) Line 122:119: W291 trailing whitespace Line 123:80: E501 line too long (115 > 79 characters) Line 124:80: E501 line too long (120 > 79 characters) Line 125:80: E501 line too long (113 > 79 characters) Line 127:80: E501 line too long (114 > 79 characters) Line 128:64: W291 trailing whitespace Line 131:80: E501 line too long (104 > 79 characters) Line 132:80: E501 line too long (112 > 79 characters) Line 135:80: E501 line too long (83 > 79 characters) Line 136:80: E501 line too long (82 > 79 characters) Line 137:80: E501 line too long (89 > 79 characters) Line 140:80: E501 line too long (98 > 79 characters) Line 141:1: W293 blank line contains whitespace Line 142:80: E501 line too long (115 > 79 characters) Line 143:80: E501 line too long (116 > 79 characters) Line 144:80: E501 line too long (117 > 79 characters) Line 144:118: W291 trailing whitespace Line 145:80: E501 line too long (104 > 79 characters) Line 146:80: E501 line too long (118 > 79 characters) Line 147:80: E501 line too long (119 > 79 characters) Line 149:80: E501 line too long (116 > 79 characters) Line 149:117: W291 trailing whitespace Line 150:80: E501 line too long (114 > 79 characters) Line 150:115: W291 trailing whitespace Line 151:80: E501 line too long (113 > 79 characters) Line 152:80: E501 line too long (115 > 79 characters) Line 154:1: W293 blank line contains whitespace Line 155:80: E501 line too long (113 > 79 characters) Line 156:80: E501 line too long (118 > 79 characters) Line 157:80: E501 line too long (115 > 79 characters) Line 158:80: E501 line too long (116 > 79 characters) Line 159:80: E501 line too long (118 > 79 characters) Line 160:80: E501 line too long (110 > 79 characters) Line 161:80: E501 line too long (116 > 79 characters) Line 162:80: E501 line too long (87 > 79 characters) Line 162:88: W291 trailing whitespace Line 163:80: E501 line too long (107 > 79 characters) Line 164:62: W291 trailing whitespace Line 167:80: E501 line too long (81 > 79 characters) Line 168:80: E501 line too long (103 > 79 characters) Line 197:74: W291 trailing whitespace Line 198:1: W293 blank line contains whitespace Line 199:80: E501 line too long (107 > 79 characters) Line 199:108: W291 trailing whitespace Line 200:80: E501 line too long (113 > 79 characters) Line 201:80: E501 line too long (117 > 79 characters) Line 202:80: E501 line too long (117 > 79 characters) Line 203:80: E501 line too long (116 > 79 characters) Line 204:80: E501 line too long (119 > 79 characters) Line 205:80: E501 line too long (119 > 79 characters) Line 206:80: E501 line too long (117 > 79 characters) Line 215:80: E501 line too long (112 > 79 characters) Line 218:80: E501 line too long (87 > 79 characters) Line 220:80: E501 line too long (83 > 79 characters) Line 228:80: E501 line too long (96 > 79 characters) Line 229:80: E501 line too long (82 > 79 characters) Line 230:80: E501 line too long (89 > 79 characters) Line 231:80: E501 line too long (115 > 79 characters) Line 232:80: E501 line too long (105 > 79 characters) Line 233:80: E501 line too long (88 > 79 characters) Line 241:80: E501 line too long (113 > 79 characters) Line 244:80: E501 line too long (96 > 79 characters) Line 246:80: E501 line too long (113 > 79 characters) Line 247:80: E501 line too long (120 > 79 characters) Line 256:80: E501 line too long (103 > 79 characters) Line 259:80: E501 line too long (105 > 79 characters) Line 265:80: E501 line too long (117 > 79 characters) Line 267:80: E501 line too long (109 > 79 characters) Line 272:80: E501 line too long (110 > 79 characters) Line 273:80: E501 line too long (94 > 79 characters) Line 276:80: E501 line too long (102 > 79 characters)

Line 7:80: E501 line too long (119 > 79 characters) Line 8:80: E501 line too long (92 > 79 characters) Line 12:80: E501 line too long (107 > 79 characters) Line 13:80: E501 line too long (101 > 79 characters) Line 22:80: E501 line too long (111 > 79 characters) Line 23:80: E501 line too long (112 > 79 characters) Line 24:80: E501 line too long (116 > 79 characters) Line 25:80: E501 line too long (83 > 79 characters) Line 28:80: E501 line too long (102 > 79 characters) Line 33:80: E501 line too long (112 > 79 characters) Line 40:80: E501 line too long (97 > 79 characters) Line 48:42: E261 at least two spaces before inline comment Line 48:80: E501 line too long (85 > 79 characters) Line 50:80: E501 line too long (111 > 79 characters) Line 52:80: E501 line too long (115 > 79 characters) Line 53:80: E501 line too long (83 > 79 characters) Line 55:80: E501 line too long (95 > 79 characters) Line 57:80: E501 line too long (83 > 79 characters) Line 66:80: E501 line too long (115 > 79 characters) Line 91:80: E501 line too long (474 > 79 characters) Line 102:80: E501 line too long (116 > 79 characters) Line 103:80: E501 line too long (87 > 79 characters) Line 105:80: E501 line too long (120 > 79 characters) Line 106:80: E501 line too long (91 > 79 characters) Line 109:80: E501 line too long (86 > 79 characters) Line 111:80: E501 line too long (93 > 79 characters) Line 114:30: W292 no newline at end of file

Line 5:41: W292 no newline at end of file

Line 3:23: W291 trailing whitespace Line 5:54: E261 at least two spaces before inline comment Line 5:55: E262 inline comment should start with '# ' Line 5:80: E501 line too long (85 > 79 characters) Line 6:44: E261 at least two spaces before inline comment Line 6:45: E262 inline comment should start with '# ' Line 6:60: W291 trailing whitespace Line 8:16: E225 missing whitespace around operator Line 11:52: E231 missing whitespace after ',' Line 11:56: E261 at least two spaces before inline comment Line 11:57: E262 inline comment should start with '# ' Line 11:80: E501 line too long (90 > 79 characters) Line 12:52: E231 missing whitespace after ',' Line 12:56: E261 at least two spaces before inline comment Line 12:57: E262 inline comment should start with '# ' Line 12:80: E501 line too long (90 > 79 characters) Line 15:49: E231 missing whitespace after ',' Line 15:53: E261 at least two spaces before inline comment Line 15:54: E262 inline comment should start with '# ' Line 15:80: E501 line too long (95 > 79 characters) Line 16:42: E261 at least two spaces before inline comment Line 16:43: E262 inline comment should start with '# ' Line 17:27: E231 missing whitespace after ',' Line 17:55: E231 missing whitespace after ',' Line 17:80: E501 line too long (316 > 79 characters) Line 17:92: E231 missing whitespace after ',' Line 17:124: E231 missing whitespace after ',' Line 17:161: E231 missing whitespace after ',' Line 17:165: E261 at least two spaces before inline comment Line 17:166: E262 inline comment should start with '# ' Line 18:42: E261 at least two spaces before inline comment Line 18:43: E262 inline comment should start with '# ' Line 19:27: E231 missing whitespace after ',' Line 19:55: E231 missing whitespace after ',' Line 19:80: E501 line too long (232 > 79 characters) Line 19:92: E231 missing whitespace after ',' Line 19:124: E231 missing whitespace after ',' Line 19:161: E231 missing whitespace after ',' Line 19:165: E261 at least two spaces before inline comment Line 19:166: E262 inline comment should start with '# ' Line 21:20: E225 missing whitespace around operator Line 22:28: E225 missing whitespace around operator Line 24:34: W291 trailing whitespace Line 26:39: E261 at least two spaces before inline comment Line 26:40: E262 inline comment should start with '# ' Line 26:80: E501 line too long (83 > 79 characters) Line 27:28: E261 at least two spaces before inline comment Line 27:29: E262 inline comment should start with '# ' Line 28:16: E261 at least two spaces before inline comment Line 28:17: E262 inline comment should start with '# ' Line 31:17: W291 trailing whitespace Line 35:24: E261 at least two spaces before inline comment Line 35:25: E262 inline comment should start with '# ' Line 36:44: E261 at least two spaces before inline comment Line 36:45: E262 inline comment should start with '# ' Line 38:24: E261 at least two spaces before inline comment Line 38:25: E262 inline comment should start with '# ' Line 39:44: E261 at least two spaces before inline comment Line 39:45: E262 inline comment should start with '# ' Line 43:80: E501 line too long (143 > 79 characters) Line 44:80: E501 line too long (144 > 79 characters) Line 45:80: E501 line too long (151 > 79 characters) Line 46:80: E501 line too long (148 > 79 characters) Line 47:80: E501 line too long (111 > 79 characters) Line 52:21: E225 missing whitespace around operator Line 52:50: E225 missing whitespace around operator Line 52:54: E261 at least two spaces before inline comment Line 52:55: E262 inline comment should start with '# ' Line 52:80: E501 line too long (86 > 79 characters) Line 53:32: E225 missing whitespace around operator Line 53:36: E261 at least two spaces before inline comment Line 53:37: E262 inline comment should start with '# ' Line 54:32: E261 at least two spaces before inline comment Line 54:33: E262 inline comment should start with '# ' Line 56:46: E261 at least two spaces before inline comment Line 56:47: E262 inline comment should start with '# ' Line 56:80: E501 line too long (113 > 79 characters) Line 57:21: E225 missing whitespace around operator Line 57:50: E225 missing whitespace around operator Line 57:53: E261 at least two spaces before inline comment Line 57:54: E262 inline comment should start with '# ' Line 57:80: E501 line too long (85 > 79 characters) Line 58:28: E261 at least two spaces before inline comment Line 58:29: E262 inline comment should start with '# ' Line 60:21: E225 missing whitespace around operator Line 60:50: E225 missing whitespace around operator Line 60:54: E261 at least two spaces before inline comment Line 60:55: E262 inline comment should start with '# ' Line 60:80: E501 line too long (86 > 79 characters) Line 61:32: E225 missing whitespace around operator Line 61:36: E261 at least two spaces before inline comment Line 61:37: E262 inline comment should start with '# ' Line 62:32: E261 at least two spaces before inline comment Line 62:33: E262 inline comment should start with '# ' Line 64:46: E261 at least two spaces before inline comment Line 64:47: E262 inline comment should start with '# ' Line 64:80: E501 line too long (108 > 79 characters) Line 65:21: E225 missing whitespace around operator Line 65:50: E225 missing whitespace around operator Line 65:53: E261 at least two spaces before inline comment Line 65:54: E262 inline comment should start with '# ' Line 65:80: E501 line too long (84 > 79 characters) Line 66:17: E117 over-indented Line 66:32: E261 at least two spaces before inline comment Line 66:33: E262 inline comment should start with '# ' Line 68:23: E261 at least two spaces before inline comment Line 68:24: E262 inline comment should start with '# ' Line 69:48: E261 at least two spaces before inline comment Line 69:49: E262 inline comment should start with '# ' Line 71:23: E261 at least two spaces before inline comment Line 71:24: E262 inline comment should start with '# ' Line 72:48: E261 at least two spaces before inline comment Line 72:49: E262 inline comment should start with '# ' Line 74:18: E712 comparison to True should be 'if cond is True:' or 'if cond:' Line 74:26: E261 at least two spaces before inline comment Line 74:27: E262 inline comment should start with '# ' Line 75:49: E261 at least two spaces before inline comment Line 75:50: E262 inline comment should start with '# ' Line 76:1: W293 blank line contains whitespace Line 80:52: E261 at least two spaces before inline comment Line 80:53: E262 inline comment should start with '# ' Line 80:80: E501 line too long (127 > 79 characters) Line 85:58: W291 trailing whitespace

Line 3:23: W291 trailing whitespace Line 12:52: E231 missing whitespace after ',' Line 13:52: E231 missing whitespace after ',' Line 16:48: E231 missing whitespace after ',' Line 18:31: E231 missing whitespace after ',' Line 18:59: E231 missing whitespace after ',' Line 18:80: E501 line too long (164 > 79 characters) Line 18:92: E231 missing whitespace after ',' Line 18:124: E231 missing whitespace after ',' Line 18:161: E231 missing whitespace after ',' Line 20:31: E231 missing whitespace after ',' Line 20:59: E231 missing whitespace after ',' Line 20:80: E501 line too long (164 > 79 characters) Line 20:92: E231 missing whitespace after ',' Line 20:124: E231 missing whitespace after ',' Line 20:161: E231 missing whitespace after ',' Line 22:58: W292 no newline at end of file

Line 18:80: E501 line too long (88 > 79 characters) Line 21:80: E501 line too long (95 > 79 characters) Line 23:80: E501 line too long (88 > 79 characters) Line 26:80: E501 line too long (95 > 79 characters) Line 28:80: E501 line too long (88 > 79 characters) Line 29:80: E501 line too long (88 > 79 characters) Line 32:80: E501 line too long (95 > 79 characters) Line 34:80: E501 line too long (95 > 79 characters) Line 40:94: W292 no newline at end of file

Line 32:80: E501 line too long (475 > 79 characters) Line 40:80: E501 line too long (92 > 79 characters) Line 42:80: E501 line too long (100 > 79 characters) Line 45:80: E501 line too long (87 > 79 characters) Line 58:80: E501 line too long (100 > 79 characters) Line 61:80: E501 line too long (87 > 79 characters) Line 105:55: W292 no newline at end of file