Eachan Johnson commited on
Commit
c111431
·
1 Parent(s): 6cf1162

Update examples

Browse files
Files changed (1) hide show
  1. example-data/examples.json +18 -3
example-data/examples.json CHANGED
@@ -5,7 +5,7 @@
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  "strings": [
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  "Ciprofloxacin: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O",
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  "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",
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- "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-]",
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  ],
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  "species": [
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  "Yersinia pestis"
@@ -53,7 +53,7 @@
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  "label": "E. coli & A. baumannii vs Trimethoprim, Sulfamethoxazole",
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  "strings": [
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  "Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
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- "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",
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  ],
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  "species": [
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  "Escherichia coli"
@@ -90,7 +90,22 @@
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  "label": "E. coli, A. baumannii, K. pneumoniae, P. aeruginosa & S. aureus vs 6NDM, 6NDM-NH3",
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  "strings": [
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  "6NDM: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4)=C12)=O",
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- "6NDM-NH3: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4C[NH3+])=C12)=O",
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  ],
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  "species": [
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  "Escherichia coli",
 
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  "strings": [
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  "Ciprofloxacin: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O",
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  "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",
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+ "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-]"
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  ],
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  "species": [
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  "Yersinia pestis"
 
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  "label": "E. coli & A. baumannii vs Trimethoprim, Sulfamethoxazole",
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  "strings": [
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  "Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
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+ "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"
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  ],
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  "species": [
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  "Escherichia coli"
 
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  "label": "E. coli, A. baumannii, K. pneumoniae, P. aeruginosa & S. aureus vs 6NDM, 6NDM-NH3",
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  "strings": [
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  "6NDM: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4)=C12)=O",
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+ "6NDM-NH3: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4C[NH3+])=C12)=O"
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+ ],
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+ "species": [
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+ "Escherichia coli",
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+ "Acinetobacter baumannii",
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+ "Klebsiella pneumoniae",
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+ "Pseudomonas aeruginosa",
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+ "Staphylococcus aureus"
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+ ]
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+ },
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+ {
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+ "label": "E. coli, K. pneumoniae, P. aeruginosa & S. aureus vs Teixobactin, Darobactin, Clovibactin",
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+ "strings": [
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+ "Teixobactin: CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C",
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+ "Darobactin: C1[C@@H](C(=O)N[C@H](C(=O)NC2[C@@H](C3=CNC4=C3C=CC(=C4)[C@@H]([C@H](NC(=O)[C@@H](NC2=O)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)CCCN)OC6=CC=CC7=C6NC=C71)CC(=O)N)N",
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+ "Clovibactin: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N)CC(C)C)CC(C)C"
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  ],
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  "species": [
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  "Escherichia coli",