-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathparameters.json
103 lines (77 loc) · 2.92 KB
/
parameters.json
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
{
"predictions": {
"input_data": "data/predictions/input.csv",
"output_data": "data/predictions/output/{}.csv",
"target": "substrates"
},
"general": {
"raw_data": "data/raw/",
"described_data": "data/described/",
"processed_data": "data/processed/"
},
"substrates": {
"trained_models": "models/trained/classifiers/substrates",
"trained_transformers": "models/trained/transformers/substrates",
"dataset_file": "data/processed/substrates.csv",
"target_name": "substrate",
"select_with_method": 50,
"select_overall": 20,
"sampling_strategy": 0.5,
"k_neighbors": 5,
"random_state": 142,
"pc_components": 8,
"n_splits": 5,
"class_weights_log": {"0": 1, "1": 5},
"class_weights_rf": {"0": 1, "1": 5},
"n_estimators": 800,
"min_samples_leaf": 3,
"features": ["JGI6", "JGI10", "EState_VSA2", "nN", "nFRing", "nAcid", "n5ARing",
"Xch-7dv", "Xch-7d", "Xch-4d", "Xc-6dv", "Xc-6d", "VSA_EState1", "SlogP_VSA4",
"SlogP_VSA10", "RNCG", "PEOE_VSA10", "JGI9", "GATS4d", "C2SP3"]
},
"inhibitorsA2": {
"trained_models": "models/trained/classifiers/inhibitors_a2",
"trained_transformers": "models/trained/transformers/inhibitors_a2",
"dataset_file": "data/processed/inhibitors_a2.csv",
"target_name": "inhibitor",
"select_with_method": 50,
"select_overall": 20,
"sampling_strategy": "all",
"random_state": 42,
"k_neighbors": 3,
"pc_components": 8,
"n_splits": 5,
"class_weights_log": {"0": 1, "1": 5},
"class_weights_rf": {"0": 1, "1": 5},
"n_estimators": 800,
"min_samples_leaf": 3,
"features": ["MATS1p", "GATS3c", "EState_VSA6", "ATSC8c", "ATSC1se", "nS",
"nBridgehead", "nAcid", "nAHRing", "n9FARing", "n5AHRing", "SsssN",
"SlogP_VSA8", "SLogP", "PEOE_VSA9", "PEOE_VSA5", "PEOE_VSA4", "NaaaC",
"MATS1se", "GATS2c"]
},
"inhibitorsB1": {
"trained_models": "models/trained/classifiers/inhibitors_b1",
"trained_transformers": "models/trained/transformers/inhibitors_b1",
"dataset_file": "data/processed/inhibitors_b1.csv",
"target_name": "inhibitor",
"select_with_method": 60,
"select_overall": 40,
"sampling_strategy": "all",
"random_state": 42,
"k_neighbors": 5,
"pc_components": 15,
"n_splits": 5,
"class_weights_log": {"0": 1, "1": 5},
"class_weights_rf": {"0": 1, "1": 5},
"n_estimators": 800,
"min_samples_leaf": 3,
"features": ["SlogP_VSA8", "JGI10", "C2SP2", "naHRing", "nX", "nSpiro", "nBondsKD",
"nBase", "nAHRing", "n5AHRing", "n10FARing", "ZMIC1", "Xch-5d", "Xc-4d",
"VSA_EState4", "TSRW10", "SsssCH", "SlogP_VSA11", "SlogP_VSA10",
"SMR_VSA9", "PEOE_VSA7", "PEOE_VSA3", "PEOE_VSA13", "PEOE_VSA11",
"NaaaC", "MIC0", "MATS4p", "GATS2dv", "GATS2c", "EState_VSA4", "C2SP1",
"C1SP1", "ATSC5v", "ATSC5c", "ATSC4d", "ATSC3c", "ATS0p", "AATSC0c",
"AATS4d", "nS"]
}
}