@datagrok/bio 1.7.5 → 1.7.8
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/detectors.js +5 -5
- package/dist/package-test.js +247 -121
- package/dist/package.js +182 -111
- package/files/tests/testActivityCliffs.csv +311 -0
- package/files/tests/testCereal.csv +78 -0
- package/package.json +2 -2
- package/src/__jest__/remote.test.ts +30 -16
- package/src/__jest__/test-node.ts +1 -1
- package/src/const.ts +19 -19
- package/src/package.ts +3 -2
- package/src/tests/convert-test.ts +34 -10
- package/src/tests/detectors-test.ts +13 -1
- package/src/tests/splitters-test.ts +26 -0
- package/src/utils/cell-renderer.ts +0 -1
- package/src/utils/convert.ts +19 -5
- package/src/utils/multiple-sequence-alignment.ts +3 -2
- package/src/utils/utils.ts +10 -8
- package/test-Bio-34f75e5127b8-cdc230d8.html +339 -0
- package/test-Bio-34f75e5127b8-0507068d.html +0 -256
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CHEMBL3529,N#CC1=CC(C2=CC=NC(NC3=NC=CC(C4CCNCC4)=N3)=C2)=CC=C1OC1CCOCC1,6.92082
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CHEMBL4766,CC1=CC=C(C)C(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=N1,6.00000
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CHEMBL4766,CNC1=NC=CC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=N1,7.00000
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CHEMBL4766,CN(C)C(=O)C1=CC=C(N(CC2=CC=NC=C2)C(=O)C2=CC(Cl)=C(O)C=C2O)C=C1,6.00000
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CHEMBL4766,CC1=CC=CN=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC(Cl)=C(O)C=C2O)C=C1,8.00000
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CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC=NC3=CC=CC(F)=C23)C=C1,8.00000
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CHEMBL4766,CCOC(=O)C1=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C2C=CC=CC2=N1,7.00000
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245
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CHEMBL4766,CN(CC1=CC=C2N=CC=CC2=C1)C(=O)C1=CC=C(N(CC2=CC=CC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,7.00000
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CHEMBL4766,NC(=O)C1=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C2C=CC=CC2=N1,7.00000
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CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC3=CC=CC=C3C=C2CO)C=C1,7.00000
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CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=CC=CC=C2Cl)C=C1,6.00000
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CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC(Cl)=C3CSCCC3=N2)C=C1,6.00000
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CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=CC=NC3=C2SC=C3)C=C1,7.00000
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CHEMBL4766,CN(CC1=CC=CC2=CN=CC=C12)C(=O)C1=CC=C(N(CC2=CSC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
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CHEMBL4766,CN(CC1=CC=C2C=CC=CC2=N1)C(=O)C1=CC=C(N(CC2=CC=CC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,7.00000
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CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC(Cl)=NC3=C2SC=C3)C=C1,7.00000
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CHEMBL4766,CC1=CC(S(=O)(=O)N2CCC(F)(F)CC2)=CN=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
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255
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CHEMBL4766,CN(CC1=CC=CC2=CC=CC=C12)C(=O)C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
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256
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CHEMBL4766,CC1=C(Cl)N=C(Cl)N=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
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257
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CHEMBL4766,CN(CC1=CC=C2C=CC=CC2=C1)C(=O)C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
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258
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CHEMBL4766,CC1=NC(C(F)(F)F)=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C1C,8.00000
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259
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CHEMBL260,CC1=NN=C(C2=CC=C(C)C(C3=CC=C4C(=C3)NC(=O)C43CCOCC3)=C2)[NH]1,8.05959
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260
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CHEMBL260,O=C1C2=CC=C(OC3=CC=C(F)C=C3F)C=C2CCC2=CC=C(OC[C@@H](O)CO)C=C12,5.17393
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261
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CHEMBL260,O=C1C2=CC=C(NC3=CC=C(F)C=C3F)C=C2OCC2=C(OC[C@H](O)CO)C=CC=C12,7.37675
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262
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CHEMBL260,O=C1C2=CC(OCCC3CCOCC3)=CC=C2COC2=CC(NC3=CC=C(F)C=C3F)=CC=C12,6.77064
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263
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CHEMBL260,COC1=CC=CC2=C1COC1=CC(NC3=CC=C(F)C=C3F)=CC=C1C2=O,7.20066
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264
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CHEMBL260,COC1=CC=CC2=C1COC1=CC(NC3=CC=CC=C3N)=CC=C1C2=O,7.02687
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265
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CHEMBL260,O=C1C2=CC=C(NC3=CC=C(F)C=C3F)C=C2OCC2=C(OCCN3CCOCC3)C=CC=C12,7.46852
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266
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CHEMBL5260,CNS(=O)(=O)C1=CC=CC(NC2=NC=NC3=C2C=C[NH]3)=C1,7.09691
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CHEMBL5260,CNS(=O)(=O)C1=CC=CC(OC2=NC=NC3=C2C=C[NH]3)=C1,4.79588
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268
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CHEMBL5260,CNS(=O)(=O)C1=CC=CC(NC2=CC=NC(NC3=CC=CC(C)=C3)=C2)=C1,5.30103
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269
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CHEMBL1075104,FC(F)(F)C1=CC=CC(SC2=NN3C(C4=CC=CS4)=NC=C3C=C2)=C1,5.05535
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270
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271
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CHEMBL1075104,N#CC1=CN=CC(C2=C[NH]C3=NC=NC(N4CCOCC4)=C23)=C1,5.41485
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272
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CHEMBL1075104,O=C(NC1=CN=CC=N1)C1=CC(Br)=CC=C1OCC1=CC=CC=C1,5.70000
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273
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CHEMBL1075104,O=C(NC1=CN=CC=N1)C1=CC(Br)=CC=C1OCC1=CC=CC=C1,5.70000
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274
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CHEMBL5407,COC1=CC=C2C(=O)/C(=C/C3=C[NH]C4=NC=CC=C34)OC2=C1CN1CCNCC1,8.88606
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275
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CHEMBL5407,N[C@H]1CCCN(C2=NC=NC=C2NC2=CC=CC3=CN=C(C4=C(F)C=CC=C4F)N=C23)C1,5.40894
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276
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CHEMBL2185,CC1=CC(NC2=NC(SC3=CC=C(NC(=O)CN4C[C@H](SC(C)(C)C)C[C@H]4CO)C=C3)=NN3C=CC=C23)=N[NH]1,5.74715
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277
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CHEMBL2185,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.95861
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279
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CHEMBL4896,O=C(NCC1CCCNC1)C1=CC=NC2=C1N=C(C1=CC=CS1)[NH]2,7.13077
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280
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CHEMBL4896,O=C(N[C@H]1CCCNC1)C1=CC=NC2=C1[NH]C(C1=CC(N3CCOCC3)=CS1)=N2,4.65758
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281
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CHEMBL4896,NC1CCCC(NC(=O)C2=CC=NC3=C2[NH]C(C2=CC=CS2)=N3)C1,7.45593
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282
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CHEMBL5284,COC1=CC=CC=C1NC1=NC=CC(C2=CC=C(C(N)=O)C(C(C)C)=C2)=N1,5.80000
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283
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284
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285
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286
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287
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288
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289
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290
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291
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292
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293
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294
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295
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CHEMBL4204,CCN1CCN(CC2=CC=C(NC(=O)COC3=CC=C(C4=CC=NC=C4)C=C3)C=C2C(F)(F)F)CC1,5.71897
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296
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297
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298
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299
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300
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301
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303
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304
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CHEMBL4523,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@@H](O)CC3)=C2O1,5.16749
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305
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306
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307
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308
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309
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310
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311
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CHEMBL4816,CNC1=NC=CC(C2=CC=C(C(=O)N[C@H](CO)CC3=CC=C(Cl)C=C3Cl)S2)=N1,6.55284
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@@ -0,0 +1,78 @@
|
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1
|
+
cereal_name,Calories,Carbohydrates,Fat,Fiber,Potassium,Protein,Sodium,Sugar,Vitamins/Minerals
|
|
2
|
+
Mueslix_Crispy_Blend,160,17,2,3,160,3,150,13,25
|
|
3
|
+
"Muesli_Raisins,_Dates,_&_Almonds",150,16,3,3,170,4,95,11,25
|
|
4
|
+
"Muesli_Raisins,_Peaches,_&_Pecans",150,16,3,3,170,4,150,11,25
|
|
5
|
+
Just_Right_Fruit_&_Nut,140,20,1,2,95,3,170,9,100
|
|
6
|
+
Nutri-Grain_Almond-Raisin,140,21,2,3,130,3,220,7,25
|
|
7
|
+
Total_Raisin_Bran,140,15,1,4,230,3,190,14,100
|
|
8
|
+
Basic_4,130,18,2,2,100,3,210,8,25
|
|
9
|
+
Oatmeal_Raisin_Crisp,130,null,2,null,120,3,170,10,25
|
|
10
|
+
100%_Natural_Bran,120,8,5,2,135,3,15,8,0
|
|
11
|
+
Cap'n'Crunch,120,12,2,0,35,1,220,12,25
|
|
12
|
+
Cinnamon_Toast_Crunch,120,13,3,0,45,1,210,9,25
|
|
13
|
+
"Fruit_&_Fibre_Dates,_Walnuts,_and_Oats",120,12,2,5,200,3,160,10,25
|
|
14
|
+
Fruitful_Bran,120,14,0,5,190,3,240,12,25
|
|
15
|
+
Great_Grains_Pecan,120,13,3,3,100,3,75,4,25
|
|
16
|
+
Honey_Graham_Ohs,120,12,2,1,45,1,220,11,25
|
|
17
|
+
Nut&Honey_Crunch,120,15,1,0,40,2,190,9,25
|
|
18
|
+
Post_Nat._Raisin_Bran,120,11,1,6,260,3,200,14,25
|
|
19
|
+
Raisin_Bran,120,14,1,5,240,3,210,12,25
|
|
20
|
+
Almond_Delight,110,14,2,1,-1,2,200,8,25
|
|
21
|
+
Apple_Cinnamon_Cheerios,110,null,2,null,70,2,180,10,25
|
|
22
|
+
Apple_Jacks,110,11,0,1,30,2,125,14,25
|
|
23
|
+
Cheerios,110,17,2,2,105,6,290,1,25
|
|
24
|
+
Clusters,110,13,2,2,105,3,140,7,25
|
|
25
|
+
Cocoa_Puffs,110,12,1,0,55,1,180,13,25
|
|
26
|
+
Corn_Chex,110,22,0,0,25,2,280,3,25
|
|
27
|
+
Corn_Pops,110,13,0,1,20,1,90,12,25
|
|
28
|
+
Count_Chocula,110,12,1,0,65,1,180,13,25
|
|
29
|
+
Cracklin'_Oat_Bran,110,10,3,4,160,3,140,7,25
|
|
30
|
+
Crispix,110,21,0,1,30,2,220,3,25
|
|
31
|
+
Froot_Loops,110,11,1,1,30,2,125,13,25
|
|
32
|
+
Frosted_Flakes,110,14,0,1,25,1,200,11,25
|
|
33
|
+
Fruity_Pebbles,110,13,1,0,25,1,135,12,25
|
|
34
|
+
Golden_Grahams,110,15,1,0,45,1,280,9,25
|
|
35
|
+
Grape-Nuts,110,17,0,3,90,3,170,3,25
|
|
36
|
+
Honey-comb,110,14,0,0,35,1,180,11,25
|
|
37
|
+
Honey_Nut_Cheerios,110,null,1,null,90,3,250,10,25
|
|
38
|
+
Just_Right_Crunchy__Nuggets,110,17,1,1,60,2,170,6,100
|
|
39
|
+
Kix,110,21,1,0,40,2,260,3,25
|
|
40
|
+
Lucky_Charms,110,12,1,0,55,2,180,12,25
|
|
41
|
+
Rice_Chex,110,23,0,0,30,1,240,2,25
|
|
42
|
+
Rice_Krispies,110,22,0,0,35,2,290,3,25
|
|
43
|
+
Smacks,110,9,1,1,40,2,70,15,25
|
|
44
|
+
Special_K,110,16,0,1,55,6,230,3,25
|
|
45
|
+
Total_Corn_Flakes,110,21,1,0,35,2,200,3,100
|
|
46
|
+
Triples,110,21,1,0,60,2,250,3,25
|
|
47
|
+
Trix,110,13,1,0,25,1,140,12,25
|
|
48
|
+
Wheaties_Honey_Gold,110,16,1,1,60,2,200,8,25
|
|
49
|
+
Corn_Flakes,100,21,0,1,35,2,290,2,25
|
|
50
|
+
Cream_of_Wheat_(Quick),100,21,0,1,-1,3,80,0,0
|
|
51
|
+
Crispy_Wheat_&_Raisins,100,11,1,2,120,2,140,10,25
|
|
52
|
+
Double_Chex,100,18,0,1,80,2,190,5,25
|
|
53
|
+
Frosted_Mini-Wheats,100,14,0,3,100,3,0,7,25
|
|
54
|
+
Golden_Crisp,100,11,0,0,40,2,45,15,25
|
|
55
|
+
Grape_Nuts_Flakes,100,15,1,3,85,3,140,5,25
|
|
56
|
+
Life,100,12,2,2,95,4,150,6,25
|
|
57
|
+
Maypo,100,16,1,0,95,4,0,3,25
|
|
58
|
+
Multi-Grain_Cheerios,100,15,1,2,90,2,220,6,25
|
|
59
|
+
Product_19,100,20,0,1,45,3,320,3,100
|
|
60
|
+
Quaker_Oat_Squares,100,14,1,2,110,4,135,6,25
|
|
61
|
+
Quaker_Oatmeal,100,-1,2,null,110,5,0,-1,0
|
|
62
|
+
Raisin_Nut_Bran,100,null,2,null,140,3,140,8,25
|
|
63
|
+
Total_Whole_Grain,100,16,1,3,110,3,200,3,100
|
|
64
|
+
Wheat_Chex,100,17,1,3,115,3,230,3,25
|
|
65
|
+
Wheaties,100,17,1,3,110,3,200,3,25
|
|
66
|
+
Bran_Chex,90,15,1,4,125,2,200,6,25
|
|
67
|
+
Bran_Flakes,90,13,0,5,190,3,210,5,25
|
|
68
|
+
Nutri-grain_Wheat,90,18,0,3,90,3,170,2,25
|
|
69
|
+
Raisin_Squares,90,15,0,2,110,2,0,6,25
|
|
70
|
+
Shredded_Wheat_'n'Bran,90,19,0,4,140,3,0,0,0
|
|
71
|
+
Shredded_Wheat_spoon_size,90,20,0,3,120,3,0,0,0
|
|
72
|
+
Strawberry_Fruit_Wheats,90,15,0,3,90,2,15,5,25
|
|
73
|
+
Shredded_Wheat,80,16,0,3,95,2,0,0,0
|
|
74
|
+
100%_Bran,70,5,1,10,280,4,130,6,25
|
|
75
|
+
All-Bran,70,7,1,9,320,4,260,5,25
|
|
76
|
+
All-Bran_with_Extra_Fiber,50,8,0,14,330,4,140,0,25
|
|
77
|
+
Puffed_Rice,50,13,0,0,15,1,0,0,0
|
|
78
|
+
Puffed_Wheat,50,10,0,1,50,2,0,0,0
|
package/package.json
CHANGED
|
@@ -2,7 +2,7 @@
|
|
|
2
2
|
"name": "@datagrok/bio",
|
|
3
3
|
"beta": false,
|
|
4
4
|
"friendlyName": "Bio",
|
|
5
|
-
"version": "1.7.
|
|
5
|
+
"version": "1.7.8",
|
|
6
6
|
"description": "Bio is a [package](https://datagrok.ai/help/develop/develop#packages) for the [Datagrok](https://datagrok.ai) platform",
|
|
7
7
|
"repository": {
|
|
8
8
|
"type": "git",
|
|
@@ -11,7 +11,7 @@
|
|
|
11
11
|
},
|
|
12
12
|
"dependencies": {
|
|
13
13
|
"@biowasm/aioli": ">=2.4.0",
|
|
14
|
-
"@datagrok-libraries/bio": "2.8.
|
|
14
|
+
"@datagrok-libraries/bio": "^2.8.4",
|
|
15
15
|
"@datagrok-libraries/utils": "^1.0.0",
|
|
16
16
|
"@datagrok-libraries/ml": "^2.0.10",
|
|
17
17
|
"cash-dom": "latest",
|
|
@@ -5,7 +5,7 @@
|
|
|
5
5
|
import * as utils from './test-node';
|
|
6
6
|
import puppeteer from 'puppeteer';
|
|
7
7
|
|
|
8
|
-
const P_START_TIMEOUT: number =
|
|
8
|
+
const P_START_TIMEOUT: number = 500000;
|
|
9
9
|
let browser: puppeteer.Browser;
|
|
10
10
|
let page: puppeteer.Page;
|
|
11
11
|
|
|
@@ -16,15 +16,30 @@ beforeAll(async () => {
|
|
|
16
16
|
}, P_START_TIMEOUT);
|
|
17
17
|
|
|
18
18
|
afterAll(async () => {
|
|
19
|
-
await browser
|
|
19
|
+
await browser?.close();
|
|
20
|
+
});
|
|
21
|
+
|
|
22
|
+
expect.extend({
|
|
23
|
+
checkOutput(received, expected, context) {
|
|
24
|
+
if (received === expected) {
|
|
25
|
+
return {
|
|
26
|
+
message: () => context,
|
|
27
|
+
pass: true
|
|
28
|
+
};
|
|
29
|
+
} else {
|
|
30
|
+
return {
|
|
31
|
+
message: () => context,
|
|
32
|
+
pass: false
|
|
33
|
+
};
|
|
34
|
+
}
|
|
35
|
+
}
|
|
20
36
|
});
|
|
21
37
|
|
|
22
38
|
it('TEST', async () => {
|
|
23
|
-
const targetPackage:
|
|
39
|
+
const targetPackage:string = process.env.TARGET_PACKAGE ?? 'Bio';
|
|
24
40
|
console.log(`Testing ${targetPackage} package`);
|
|
25
41
|
|
|
26
|
-
|
|
27
|
-
const r = await page.evaluate((targetPackage): Promise<object> => {
|
|
42
|
+
const r = await page.evaluate((targetPackage):Promise<object> => {
|
|
28
43
|
return new Promise<object>((resolve, reject) => {
|
|
29
44
|
(<any>window).grok.functions.eval(targetPackage + ':test()').then((df: any) => {
|
|
30
45
|
const cStatus = df.columns.byName('success');
|
|
@@ -32,23 +47,22 @@ it('TEST', async () => {
|
|
|
32
47
|
const cCat = df.columns.byName('category');
|
|
33
48
|
const cName = df.columns.byName('name');
|
|
34
49
|
let failed = false;
|
|
35
|
-
let
|
|
50
|
+
let passReport = '';
|
|
51
|
+
let failReport = '';
|
|
36
52
|
for (let i = 0; i < df.rowCount; i++) {
|
|
37
|
-
if (
|
|
38
|
-
|
|
53
|
+
if (cStatus.get(i)) {
|
|
54
|
+
passReport += `Test result : ${targetPackage}.${cCat.get(i)}.${cName.get(i)} : ${cMessage.get(i)}\n`;
|
|
55
|
+
} else {
|
|
39
56
|
failed = true;
|
|
57
|
+
failReport += `Test result : ${targetPackage}.${cCat.get(i)}.${cName.get(i)} : ${cMessage.get(i)}\n`;
|
|
40
58
|
}
|
|
41
59
|
}
|
|
42
|
-
resolve({
|
|
60
|
+
resolve({failReport, passReport, failed});
|
|
43
61
|
}).catch((e: any) => reject(e));
|
|
44
62
|
});
|
|
45
63
|
}, targetPackage);
|
|
46
64
|
// @ts-ignore
|
|
47
|
-
console.log(r.
|
|
65
|
+
console.log(r.passReport);
|
|
48
66
|
// @ts-ignore
|
|
49
|
-
expect(r.failed).
|
|
50
|
-
},
|
|
51
|
-
|
|
52
|
-
// it('WebLogo.getAlphabetSimilarity', () => {
|
|
53
|
-
//
|
|
54
|
-
// });
|
|
67
|
+
expect(r.failed).checkOutput(false, r.failReport);
|
|
68
|
+
}, 500000);
|
|
@@ -76,7 +76,7 @@ export async function getBrowserPage(puppeteer: any): Promise<{ browser: any, pa
|
|
|
76
76
|
await page.goto(url);
|
|
77
77
|
try {
|
|
78
78
|
await page.waitForSelector('.grok-preloader');
|
|
79
|
-
await page.waitForFunction(() => document.querySelector('.grok-preloader') == null, {timeout:
|
|
79
|
+
await page.waitForFunction(() => document.querySelector('.grok-preloader') == null, {timeout: 500000});
|
|
80
80
|
} catch (error) {
|
|
81
81
|
throw error;
|
|
82
82
|
}
|
package/src/const.ts
CHANGED
|
@@ -3,23 +3,23 @@ import * as grok from 'datagrok-api/grok';
|
|
|
3
3
|
import * as DG from 'datagrok-api/dg';
|
|
4
4
|
|
|
5
5
|
export const jsonSdfMonomerLibDict = {
|
|
6
|
-
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
|
|
13
|
-
|
|
14
|
-
|
|
15
|
-
|
|
16
|
-
|
|
17
|
-
}
|
|
6
|
+
'monomerType': null,
|
|
7
|
+
'smiles': null,
|
|
8
|
+
'name': 'MonomerName',
|
|
9
|
+
'author': null,
|
|
10
|
+
'molfile': 'molecule',
|
|
11
|
+
'naturalAnalog': 'MonomerNaturalAnalogCode',
|
|
12
|
+
'rgroups': 'MonomerCaps',
|
|
13
|
+
'createDate': null,
|
|
14
|
+
'id': null,
|
|
15
|
+
'polymerType': 'MonomerType',
|
|
16
|
+
'symbol': 'MonomerCode'
|
|
17
|
+
};
|
|
18
18
|
|
|
19
|
-
export const RGROUP_FIELD =
|
|
20
|
-
export const CAP_GROUP_SMILES =
|
|
21
|
-
export const RGROUP_ALTER_ID =
|
|
22
|
-
export const CAP_GROUP_NAME =
|
|
23
|
-
export const RGROUP_LABEL =
|
|
24
|
-
export const MONOMER_SYMBOL =
|
|
25
|
-
export const SDF_MONOMER_NAME =
|
|
19
|
+
export const RGROUP_FIELD = 'rgroups';
|
|
20
|
+
export const CAP_GROUP_SMILES = 'capGroupSmiles';
|
|
21
|
+
export const RGROUP_ALTER_ID = 'alternateId';
|
|
22
|
+
export const CAP_GROUP_NAME = 'capGroupName';
|
|
23
|
+
export const RGROUP_LABEL = 'label';
|
|
24
|
+
export const MONOMER_SYMBOL = 'symbol';
|
|
25
|
+
export const SDF_MONOMER_NAME = 'MonomerName';
|
package/src/package.ts
CHANGED
|
@@ -208,7 +208,8 @@ export async function multipleSequenceAlignmentAny(table: DG.DataFrame, col: DG.
|
|
|
208
208
|
if (!checkInputColumn(col, 'MSA', ['fasta'], ['DNA', 'RNA', 'PT']))
|
|
209
209
|
return null;
|
|
210
210
|
|
|
211
|
-
const
|
|
211
|
+
const unUsedName = table.columns.getUnusedName(`msa(${col.name})`);
|
|
212
|
+
const msaCol = await runKalign(col, false, unUsedName);
|
|
212
213
|
table.columns.add(msaCol);
|
|
213
214
|
|
|
214
215
|
// This call is required to enable cell renderer activation
|
|
@@ -252,7 +253,7 @@ export async function compositionAnalysis(): Promise<void> {
|
|
|
252
253
|
//name: sdfToJsonLib
|
|
253
254
|
//input: dataframe table
|
|
254
255
|
export async function sdfToJsonLib(table: DG.DataFrame) {
|
|
255
|
-
const jsonMonomerLibrary = createJsonMonomerLibFromSdf(table);
|
|
256
|
+
const jsonMonomerLibrary = createJsonMonomerLibFromSdf(table);
|
|
256
257
|
}
|
|
257
258
|
|
|
258
259
|
// helper function for importFasta
|
|
@@ -83,7 +83,7 @@ MKP---SEYV
|
|
|
83
83
|
|
|
84
84
|
separatorGaps: `seq
|
|
85
85
|
F/W//P/H//E/Y
|
|
86
|
-
|
|
86
|
+
/Y/N/R/Q/W/Y/V/
|
|
87
87
|
M/K/P////S/E/Y/V
|
|
88
88
|
`,
|
|
89
89
|
|
|
@@ -133,6 +133,7 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
|
|
|
133
133
|
}
|
|
134
134
|
|
|
135
135
|
// FASTA tests
|
|
136
|
+
// fasta -> separator
|
|
136
137
|
test('testFastaPtToSeparator', async () => {
|
|
137
138
|
await _testConvert(Samples.fastaPt, converter(NOTATION.SEPARATOR, '-'), Samples.separatorPt);
|
|
138
139
|
});
|
|
@@ -142,7 +143,11 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
|
|
|
142
143
|
test('testFastaRnaToSeparator', async () => {
|
|
143
144
|
await _testConvert(Samples.fastaRna, converter(NOTATION.SEPARATOR, '*'), Samples.separatorRna);
|
|
144
145
|
});
|
|
146
|
+
test('testFastaGapsToSeparator', async () => {
|
|
147
|
+
await _testConvert(Samples.fastaGaps, converter(NOTATION.SEPARATOR, '/'), Samples.separatorGaps);
|
|
148
|
+
});
|
|
145
149
|
|
|
150
|
+
// fasta -> helm
|
|
146
151
|
test('testFastaPtToHelm', async () => {
|
|
147
152
|
await _testConvert(Samples.fastaPt, converter(NOTATION.HELM), Samples.helmPt);
|
|
148
153
|
});
|
|
@@ -152,16 +157,13 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
|
|
|
152
157
|
test('testFastaRnaToHelm', async () => {
|
|
153
158
|
await _testConvert(Samples.fastaRna, converter(NOTATION.HELM), Samples.helmRna);
|
|
154
159
|
});
|
|
155
|
-
|
|
156
|
-
test('testFastaGapsToSeparator', async () => {
|
|
157
|
-
await _testConvert(Samples.fastaGaps, converter(NOTATION.SEPARATOR, '/'), Samples.separatorGaps);
|
|
158
|
-
});
|
|
159
160
|
test('testFastaGapsToHelm', async () => {
|
|
160
|
-
await _testConvert(Samples.fastaGaps, converter(NOTATION.
|
|
161
|
+
await _testConvert(Samples.fastaGaps, converter(NOTATION.HELM), Samples.helmGaps);
|
|
161
162
|
});
|
|
162
163
|
|
|
163
164
|
|
|
164
165
|
// SEPARATOR tests
|
|
166
|
+
// separator -> fasta
|
|
165
167
|
test('testSeparatorPtToFasta', async () => {
|
|
166
168
|
await _testConvert(Samples.separatorPt, converter(NOTATION.FASTA), Samples.fastaPt);
|
|
167
169
|
});
|
|
@@ -171,7 +173,11 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
|
|
|
171
173
|
test('testSeparatorRnaToFasta', async () => {
|
|
172
174
|
await _testConvert(Samples.separatorRna, converter(NOTATION.FASTA), Samples.fastaRna);
|
|
173
175
|
});
|
|
176
|
+
test('testSeparatorGapsToFasta', async () => {
|
|
177
|
+
await _testConvert(Samples.separatorGaps, converter(NOTATION.FASTA), Samples.fastaGaps);
|
|
178
|
+
});
|
|
174
179
|
|
|
180
|
+
// separator -> helm
|
|
175
181
|
test('testSeparatorPtToHelm', async () => {
|
|
176
182
|
await _testConvert(Samples.separatorPt, converter(NOTATION.HELM), Samples.helmPt);
|
|
177
183
|
});
|
|
@@ -181,13 +187,31 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
|
|
|
181
187
|
test('testSeparatorRnaToHelm', async () => {
|
|
182
188
|
await _testConvert(Samples.separatorRna, converter(NOTATION.HELM), Samples.helmRna);
|
|
183
189
|
});
|
|
184
|
-
test('testSeparatorGapsToFasta', async () => {
|
|
185
|
-
await _testConvert(Samples.separatorGaps, converter(NOTATION.FASTA), Samples.fastaGaps);
|
|
186
|
-
});
|
|
187
190
|
test('testSeparatorGapsToHelm', async () => {
|
|
188
191
|
await _testConvert(Samples.separatorGaps, converter(NOTATION.HELM), Samples.helmGaps);
|
|
189
192
|
});
|
|
190
193
|
|
|
191
194
|
|
|
192
|
-
// HELM tests
|
|
195
|
+
// HELM tests
|
|
196
|
+
// helm -> fasta
|
|
197
|
+
test('HelmDnaToFasta', async () => {
|
|
198
|
+
await _testConvert(Samples.helmDna, converter(NOTATION.FASTA), Samples.fastaDna);
|
|
199
|
+
});
|
|
200
|
+
test('HelmRnaToFasta', async () => {
|
|
201
|
+
await _testConvert(Samples.helmRna, converter(NOTATION.FASTA), Samples.fastaRna);
|
|
202
|
+
});
|
|
203
|
+
test('HelmPtToFasta', async () => {
|
|
204
|
+
await _testConvert(Samples.helmPt, converter(NOTATION.FASTA), Samples.fastaPt);
|
|
205
|
+
});
|
|
206
|
+
|
|
207
|
+
// helm -> separator
|
|
208
|
+
test('HelmDnaToSeparator', async () => {
|
|
209
|
+
await _testConvert(Samples.helmDna, converter(NOTATION.SEPARATOR), Samples.separatorDna);
|
|
210
|
+
});
|
|
211
|
+
test('HelmRnaToSeparator', async () => {
|
|
212
|
+
await _testConvert(Samples.helmRna, converter(NOTATION.SEPARATOR, '*'), Samples.separatorRna);
|
|
213
|
+
});
|
|
214
|
+
test('HelmPtToSeparator', async () => {
|
|
215
|
+
await _testConvert(Samples.helmPt, converter(NOTATION.SEPARATOR, '-'), Samples.separatorPt);
|
|
216
|
+
});
|
|
193
217
|
});
|