Eachan Johnson commited on
Commit
6cf1162
·
1 Parent(s): fd0246d

Update examples

Browse files
app.py CHANGED
@@ -32,8 +32,8 @@ THEME = gr.themes.Default()
32
  DEVICE = torch.device("cuda" if torch.cuda.is_available() else "cpu")
33
 
34
  CACHE = "./cache"
35
- MAX_ROWS = 500
36
- BATCH_SIZE = 32
37
  HEADER_FILE = os.path.join("sources", "header.md")
38
  with open("repos.json", "r") as f:
39
  MODEL_REPOS = json.load(f)
@@ -676,7 +676,7 @@ if __name__ == "__main__":
676
  "\n".join(eg["strings"]),
677
  "smiles",
678
  eg["species"],
679
- list(EXTRA_METRICS)[:2],
680
  ]
681
  for eg in EXAMPLES["line input examples"]
682
  ],
@@ -732,7 +732,7 @@ if __name__ == "__main__":
732
  "smiles",
733
  eg["species"],
734
  "",
735
- list(EXTRA_METRICS)[:2],
736
  ] for eg in EXAMPLES["file examples"]
737
  ],
738
  example_labels=[
 
32
  DEVICE = torch.device("cuda" if torch.cuda.is_available() else "cpu")
33
 
34
  CACHE = "./cache"
35
+ MAX_ROWS = 1000
36
+ BATCH_SIZE = 16
37
  HEADER_FILE = os.path.join("sources", "header.md")
38
  with open("repos.json", "r") as f:
39
  MODEL_REPOS = json.load(f)
 
676
  "\n".join(eg["strings"]),
677
  "smiles",
678
  eg["species"],
679
+ list(EXTRA_METRICS)[:3],
680
  ]
681
  for eg in EXAMPLES["line input examples"]
682
  ],
 
732
  "smiles",
733
  eg["species"],
734
  "",
735
+ list(EXTRA_METRICS)[:3],
736
  ] for eg in EXAMPLES["file examples"]
737
  ],
738
  example_labels=[
example-data/examples.json CHANGED
@@ -1,25 +1,47 @@
1
  {
2
  "line input examples": [
3
  {
4
- "label": "Y. pestis (plague) vs Ciprofloxacin, Ceftriaxone, Cefiderocol, Linezolid, Gepotidacin",
5
  "strings": [
6
  "Ciprofloxacin: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O",
7
  "Ceftriaxone: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O",
8
  "Cefiderocol: CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)[O-]",
9
- "Linezolid: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
10
- "Gepotidacin: C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6"
11
  ],
12
  "species": [
13
  "Yersinia pestis"
14
  ]
15
  },
16
  {
17
- "label": "S. aureus vs Doxorubicin, Ampicillin, Amoxicillin, Meropenem, Tetracycline, Anhydrotetracycline",
18
  "strings": [
19
- "Doxorubicin: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O",
20
  "Ampicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
 
21
  "Amoxicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C",
22
- "Meropenem: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O",
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
23
  "Tetracycline: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O",
24
  "Anhydrotetracycline: CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O"
25
  ],
@@ -28,43 +50,70 @@
28
  ]
29
  },
30
  {
31
- "label": "E. coli and A. baumannii vs Halicin, Abaucin, Trimethoprim, Sulfamethoxazole, Amikacin, Isoniazid",
32
  "strings": [
33
- "Halicin: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
34
- "Abaucin: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F",
35
  "Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
36
- "Amikacin: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N",
37
  "Sulfamethoxazole: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N",
38
- "Isoniazid: C1=CN=CC=C1C(=O)NN"
39
  ],
40
  "species": [
41
- "Escherichia coli",
42
- "Acinetobacter baumannii"
43
  ]
44
  },
45
  {
46
- "label": "A. baumannii vs Murepavadin, Vancomycin, Zosurabalpin, Plazomicin, Gentamicin, Rifampicin",
47
  "strings": [
48
- "Murepavadin: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)[C@@H](C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN",
49
- "Vancomycin: C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O",
50
- "Zosurabalpin: CN1[C@H](C(=O)NCC2=C(C=CC=C2SC3=C(CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)C=CC=N3)C4=CC=C(C=C4)C(=O)O)CC5=CNC6=CC=CC=C65",
51
- "Plazomicin: C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O",
52
- "Gentamicin: CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC",
53
- "Rifampicin: C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/CC"
54
  ],
55
  "species": [
56
- "Acinetobacter baumannii"
 
 
 
57
  ]
58
  },
59
  {
60
- "label": "E. coli vs Debio-1452, Debio-1452-NH3, Fabimycin, 5-FU, Carmofur, Etoposide",
61
  "strings": [
62
  "Debio-1452: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3",
63
  "Debio-1452-NH3: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@@H](C4)N)N=C3",
64
- "Fabimycin: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@H](CC4)[NH3+])N=C3.[Cl-]",
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
65
  "5-FU: C1=C(C(=O)NC(=O)N1)F",
66
  "Carmofur: CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F",
67
- "Etoposide: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O"
 
 
 
 
 
 
 
68
  ],
69
  "species": [
70
  "Escherichia coli"
@@ -85,7 +134,7 @@
85
  ]
86
  },
87
  {
88
- "label": "K. pneumoniae vs CHIR-090, SCH79797, DBeQ, Tenovin-6, Pyrimethamine, Aminopterin",
89
  "strings": [
90
  "CHIR-090: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O",
91
  "SCH79797: CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N",
@@ -95,6 +144,7 @@
95
  "Aminopterin: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N"
96
  ],
97
  "species": [
 
98
  "Klebsiella pneumoniae"
99
  ]
100
  }
@@ -102,20 +152,20 @@
102
  "file examples": [
103
  {
104
  "label": "E. coli training data from Stokes J. et al., Cell (2020)",
105
- "file": "example-data/stokes2020-eco.csv",
106
- "column": "SMILES",
107
  "species": "Escherichia coli"
108
  },
109
  {
110
- "label": "A. baumannii training data from Liu (2023)",
111
- "file": "example-data/liu23-abau.csv",
112
- "column": "SMILES",
113
  "species": "Acinetobacter baumannii"
114
  },
115
  {
116
- "label": "S. aureus training data from Wong (2024)",
117
- "file": "example-data/wong24-sau-tox-5000.csv",
118
- "column": "SMILES",
119
  "species": "Staphylococcus aureus"
120
  }
121
  ]
 
1
  {
2
  "line input examples": [
3
  {
4
+ "label": "Y. pestis (plague) vs Ciprofloxacin, Ceftriaxone, Cefiderocol",
5
  "strings": [
6
  "Ciprofloxacin: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O",
7
  "Ceftriaxone: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O",
8
  "Cefiderocol: CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)[O-]",
 
 
9
  ],
10
  "species": [
11
  "Yersinia pestis"
12
  ]
13
  },
14
  {
15
+ "label": "E. coli, K. pneumoniae, & S. aureus vs Ampicillin, Linezolid, Amoxicillin, Meropenem",
16
  "strings": [
 
17
  "Ampicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
18
+ "Linezolid: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
19
  "Amoxicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C",
20
+ "Meropenem: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O"
21
+ ],
22
+ "species": [
23
+ "Escherichia coli",
24
+ "Klebsiella pneumoniae",
25
+ "Staphylococcus aureus"
26
+ ]
27
+ },
28
+ {
29
+ "label": "E. coli, P. aeruginosa, & S. aureus vs Gepotidacin, Murepavadin, Zosurabalpin, Plazomicin",
30
+ "strings": [
31
+ "Murepavadin: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)[C@@H](C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN",
32
+ "Gepotidacin: C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6",
33
+ "Zosurabalpin: CN1[C@H](C(=O)NCC2=C(C=CC=C2SC3=C(CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)C=CC=N3)C4=CC=C(C=C4)C(=O)O)CC5=CNC6=CC=CC=C65",
34
+ "Plazomicin: C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O"
35
+ ],
36
+ "species": [
37
+ "Escherichia coli",
38
+ "Pseudomonas aeruginosa",
39
+ "Staphylococcus aureus"
40
+ ]
41
+ },
42
+ {
43
+ "label": "S. aureus vs Tetracycline, Anhydrotetracycline",
44
+ "strings": [
45
  "Tetracycline: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O",
46
  "Anhydrotetracycline: CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O"
47
  ],
 
50
  ]
51
  },
52
  {
53
+ "label": "E. coli & A. baumannii vs Trimethoprim, Sulfamethoxazole",
54
  "strings": [
 
 
55
  "Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
 
56
  "Sulfamethoxazole: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N",
 
57
  ],
58
  "species": [
59
+ "Escherichia coli"
 
60
  ]
61
  },
62
  {
63
+ "label": "E. coli, A. baumannii, & S. aureus vs Halicin, Abaucin, Compound 1 (from Wong, 2024)",
64
  "strings": [
65
+ "Halicin: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
66
+ "Abaucin: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F",
67
+ "Compound 1: ClC1=CC(Cl)=CC=C1OCC(NC2=C(C(O)=O)C=CC(Cl)=C2)=O"
 
 
 
68
  ],
69
  "species": [
70
+ "Escherichia coli",
71
+ "Acinetobacter baumannii",
72
+ "Staphylococcus aureus"
73
+
74
  ]
75
  },
76
  {
77
+ "label": "E. coli, P. aeruginosa & S. aureus vs Debio-1452, Debio-1452-NH3, Fabimycin",
78
  "strings": [
79
  "Debio-1452: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3",
80
  "Debio-1452-NH3: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@@H](C4)N)N=C3",
81
+ "Fabimycin: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@H](CC4)[NH3+])N=C3.[Cl-]"
82
+ ],
83
+ "species": [
84
+ "Escherichia coli",
85
+ "Pseudomonas aeruginosa",
86
+ "Staphylococcus aureus"
87
+ ]
88
+ },
89
+ {
90
+ "label": "E. coli, A. baumannii, K. pneumoniae, P. aeruginosa & S. aureus vs 6NDM, 6NDM-NH3",
91
+ "strings": [
92
+ "6NDM: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4)=C12)=O",
93
+ "6NDM-NH3: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4C[NH3+])=C12)=O",
94
+ ],
95
+ "species": [
96
+ "Escherichia coli",
97
+ "Acinetobacter baumannii",
98
+ "Klebsiella pneumoniae",
99
+ "Pseudomonas aeruginosa",
100
+ "Staphylococcus aureus"
101
+ ]
102
+ },
103
+ {
104
+ "label": "E. coli vs Doxorubicin, 5-FU, Carmofur, Etoposide, Bleomycin, Cyclophosphamide, Vincristine, Procarbazine, Oxaliplatin, Docetaxel, Gemcitabine",
105
+ "strings": [
106
+ "Doxorubicin: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O",
107
  "5-FU: C1=C(C(=O)NC(=O)N1)F",
108
  "Carmofur: CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F",
109
+ "Etoposide: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O",
110
+ "Bleomycin: CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O",
111
+ "Cyclophosphamide: C1CNP(=O)(OC1)N(CCCl)CCCl ",
112
+ "Vincristine: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O ",
113
+ "Procarbazine: CC(C)NC(=O)C1=CC=C(C=C1)CNNC",
114
+ "Oxaliplatin: C1CC[C@H]([C@@H](C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2]",
115
+ "Docetaxel: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O",
116
+ "Gemcitabine: C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F"
117
  ],
118
  "species": [
119
  "Escherichia coli"
 
134
  ]
135
  },
136
  {
137
+ "label": "E. coli & K. pneumoniae vs CHIR-090, SCH79797, DBeQ, Tenovin-6, Pyrimethamine, Aminopterin",
138
  "strings": [
139
  "CHIR-090: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O",
140
  "SCH79797: CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N",
 
144
  "Aminopterin: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N"
145
  ],
146
  "species": [
147
+ "Escherichia coli",
148
  "Klebsiella pneumoniae"
149
  ]
150
  }
 
152
  "file examples": [
153
  {
154
  "label": "E. coli training data from Stokes J. et al., Cell (2020)",
155
+ "file": "example-data/stokes2020-eco-1000.csv",
156
+ "column": "smiles",
157
  "species": "Escherichia coli"
158
  },
159
  {
160
+ "label": "A. baumannii training data from Liu G., Nature Chemical Biology (2023)",
161
+ "file": "example-data/liu23-abau-1000.csv",
162
+ "column": "smiles",
163
  "species": "Acinetobacter baumannii"
164
  },
165
  {
166
+ "label": "S. aureus training data from Wong F., Nature (2024)",
167
+ "file": "example-data/wong24-sau-tox-1000.csv",
168
+ "column": "smiles",
169
  "species": "Staphylococcus aureus"
170
  }
171
  ]
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