@datagrok/bio 2.11.7 → 2.11.10

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.
Files changed (42) hide show
  1. package/CHANGELOG.md +3 -0
  2. package/dist/361.js +1 -1
  3. package/dist/361.js.map +1 -1
  4. package/dist/381.js +1 -1
  5. package/dist/381.js.map +1 -1
  6. package/dist/44.js +2 -0
  7. package/dist/44.js.map +1 -0
  8. package/dist/770.js +1 -1
  9. package/dist/770.js.map +1 -1
  10. package/dist/79.js +1 -1
  11. package/dist/79.js.map +1 -1
  12. package/dist/868.js +1 -1
  13. package/dist/868.js.map +1 -1
  14. package/dist/931.js +3 -0
  15. package/dist/931.js.map +1 -0
  16. package/dist/package-test.js +1 -1
  17. package/dist/package-test.js.map +1 -1
  18. package/dist/package.js +1 -1
  19. package/dist/package.js.map +1 -1
  20. package/files/data/sample_HELM_50.csv +51 -0
  21. package/files/tests/{to-atomic-level-dna-output.csv → to-atomic-level-dna-fasta-output.csv} +6616 -6626
  22. package/files/tests/{to-atomic-level-msa-output.csv → to-atomic-level-msa-separator-output.csv} +1429 -1440
  23. package/files/tests/{to-atomic-level-peptides-output.csv → to-atomic-level-peptides-fasta-output.csv} +13341 -13405
  24. package/files/tests/to-atomic-level-pt-fasta-2.mol +45 -0
  25. package/package.json +6 -6
  26. package/src/analysis/sequence-space.ts +16 -9
  27. package/src/package.ts +27 -12
  28. package/src/substructure-search/substructure-search.ts +10 -7
  29. package/src/tests/activity-cliffs-tests.ts +28 -12
  30. package/src/tests/monomer-libraries-tests.ts +21 -5
  31. package/src/tests/renderers-test.ts +0 -62
  32. package/src/tests/scoring.ts +29 -8
  33. package/src/tests/substructure-filters-tests.ts +29 -24
  34. package/src/tests/to-atomic-level-tests.ts +75 -43
  35. package/src/tests/utils.ts +9 -2
  36. package/src/utils/monomer-lib.ts +30 -42
  37. package/src/widgets/bio-substructure-filter.ts +3 -0
  38. package/dist/172.js +0 -2
  39. package/dist/172.js.map +0 -1
  40. package/dist/196.js +0 -3
  41. package/dist/196.js.map +0 -1
  42. /package/dist/{196.js.LICENSE.txt → 931.js.LICENSE.txt} +0 -0
package/files/data/sample_HELM_50.csv ADDED
@@ -0,0 +1,51 @@
1
+ HELM,Activity
2
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Aze.dV.E.N.dV.Phe_4Me}$$$$,2.1058521
3
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.meM.D-Chg.dV.E.N.D-Orn.D-aThr.Phe_4Me}$$$$,4.4416509
4
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.D-Cit.N.D-Orn.D-aThr.Phe_4Me}$$$$,5.0234375
5
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Dsu.N.D-Orn.D-aThr.Phe_4Me}$$$$,5.0660219
6
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Tyr_tBu.N.D-Orn.D-aThr.Phe_4Me}$$$$,5.6578050
7
+ PEPTIDE1{aHyp.Hcy.N.T.W.Q.Phe_4NH2.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Cys_SEt.N.D-Orn.D-aThr.Phe_4Me}$$$$,7.9036875
8
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.A.D-aThr.Phe_4Me}$$$$,3.8863654
9
+ PEPTIDE1{meI.hHis.Aca.N.T.Tyr_Me.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.dV.Phe_4Me}$$$$,4.6697459
10
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.A.dV.E.N.D-Orn.D-aThr.Phe_4Me}$$$$,2.7280300
11
+ "PEPTIDE1{meI.Pip.dK.Thr_PO3H2.[L-hArg(Et,Et)].D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.D-Orn.D-aThr.Phe_4Me}$$$$",4.4462886
12
+ PEPTIDE1{meI.hHis.D-Hyp.N.T.dK.Thr_PO3H2.Trp_Ome.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.D-Orn.D-aThr.Phe_4Me}$$$$,4.3900189
13
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.Phe_3Cl.meK.Phe_4Me}$$$$,3.6875632
14
+ PEPTIDE1{Gly_allyl.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Thr_PO3H2.N.D-Orn.D-aThr.Phe_4Me}$$$$,6.1076937
15
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.Nle.D-aThr.Phe_4Me}$$$$,3.2512414
16
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.D-Orn.dF.Phe_4Me}$$$$,7.2294617
17
+ PEPTIDE1{meI.hHis.Aca.N.T.D-Orn.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.pnG.Phe_4Me}$$$$,0.6217819
18
+ PEPTIDE1{meI.Pip.dK.Thr_PO3H2.D-Thz.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.D-Thz.N.D-Orn.D-aThr.Phe_4Me}$$$$,4.4476070
19
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.Nle.aIle.Phe_4Me}$$$$,4.9557114
20
+ PEPTIDE1{meY.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.pnG.Phe_4Me}$$$$,1.3188239
21
+ PEPTIDE1{meI.Aca.N.T.W.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.D-Orn.D-aThr.Phe_4Me}$$$$,7.6897125
22
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.hHis.D-aThr.Phe_4Me}$$$$,4.0970631
23
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.3Pal.D-aThr.Phe_4Me}$$$$,2.7782860
24
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.Thr_PO3H2.D-aThr.Phe_4Me}$$$$,4.9825664
25
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.D-Nle.Phe_4Me}$$$$,4.0829563
26
+ PEPTIDE1{D-Nva.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.pnG.Phe_4Me}$$$$,2.7203233
27
+ PEPTIDE1{meI.Thr_PO3H2.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Cys_SEt.N.Phe_3Cl.aIle.Phe_4Me}$$$$,0.7954721
28
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.seC.Tyr_ab-dehydroMe.meN.E.N.dV.Phe_4Me}$$$$,5.0775967
29
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.meN.E.N.3Pal.D-aThr.Phe_4Me}$$$$,4.1724143
30
+ PEPTIDE1{D-Tic.Hcy.N.T.W.Q.Phe_4NH2.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Cys_SEt.N.dV.Phe_4Me}$$$$,3.1429222
31
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.meN.E.N.dV.meF}$$$$,3.1327622
32
+ PEPTIDE1{meI.Aca.N.T.Ser_PO3H2.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.pnG.Phe_4Me}$$$$,3.8640671
33
+ PEPTIDE1{meI.hHis.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.H.P.Phe_4Me}$$$$,4.1827374
34
+ PEPTIDE1{Phe_4Sdihydroorotamido.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.pnG.Phe_4Me}$$$$,2.6165285
35
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.D-Thz.Phe_4Me}$$$$,3.2189791
36
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Met_O2.dV.E.N.H.D-aThr.Phe_4Me}$$$$,1.0362210
37
+ PEPTIDE1{meI.Aca.N.T.D-1Nal.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.H.D-aThr.Phe_4Me}$$$$,3.8830254
38
+ PEPTIDE1{meI.Aca.N.T.meV.Thr_PO3H2.Aca.D-Tyr_Et.Met_O2.D-Dap.Thr_PO3H2.N.H.D-aThr.Phe_4Me}$$$$,5.1701312
39
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.pnG.Phe_4Br.Phe_4Me}$$$$,3.1820068
40
+ PEPTIDE1{meI.Aca.N.T.dK.Q.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.dV.Phe_4Me}$$$$,4.4652672
41
+ PEPTIDE1{meI.Aca.Q.T.W.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.dV.Phe_4Me}$$$$,2.8669512
42
+ PEPTIDE1{meI.hHis.Hcy.Q.T.W.Q.Phe_4NH2.D-Tyr_Et.Tyr_ab-dehydroMe.dV.pnG.N.aMePhe.Phe_4Me}$$$$,3.2571971
43
+ PEPTIDE1{meI.Aca.N.T.dK.Thr_PO3H2.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.V.Phe_4Me}$$$$,4.4447875
44
+ PEPTIDE1{meI.Aca.Aca.T.dK.Q.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.D-Dap.Thr_PO3H2.N.Thr_PO3H2.Phe_4Me}$$$$,2.4899697
45
+ PEPTIDE1{meI.hHis.Aca.Q.T.W.Q.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Cya.N.F.Phe_4Me}$$$$,0.3957288
46
+ PEPTIDE1{meI.hHis.Aca.Q.T.W.Q.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.pnG.N.F.aIle.Phe_4Me}$$$$,2.9058776
47
+ PEPTIDE1{meI.hHis.Hcy.Q.T.W.Q.Phe_4NH2.D-Tyr_Et.Tyr_ab-dehydroMe.dV.pnG.N.dV.Phe_4Me}$$$$,2.1254258
48
+ PEPTIDE1{meI.Bux.Hcy.Q.T.W.Q.Phe_4NH2.D-Tyr_Et.Tyr_ab-dehydroMe.dV.Cys_SEt.N.Bmt.Phe_4Me}$$$$,1.7159123
49
+ PEPTIDE1{D-Tyr_Et.hHis.Aca.Q.T.W.Q.Aca.D-Tyr_Et.Tyr_ab-dehydroMe.dV.E.N.dV.Phe_4Me}$$$$,1.5285099
50
+ PEPTIDE1{meI.hHis.Hcy.Q.T.W.Q.Phe_4NH2.dP.Tyr_ab-dehydroMe.dV.E.N.Bmt.Phe_4Me}$$$$,3.9470999
51
+ PEPTIDE1{meI.hHis.Hcy.Q.T.W.Q.Phe_4NH2.D-Tyr_Et.Tyr_ab-dehydroMe.dV.pnG.N.Bmt.Phe_4Me}$$$$,3.7495575