npm - @datagrok/peptides - Versions diffs - 0.8.15 → 1.0.2 - Mend

@datagrok/peptides 0.8.15 → 1.0.2

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 (38) hide show

package/dist/package-test.js +8397 -4112
package/dist/package.js +9609 -4868
package/dist/vendors-node_modules_datagrok-libraries_ml_src_workers_dimensionality-reducer_js.js +306 -215
package/files/aligned.csv +648 -648
package/files/aligned_2.csv +541 -10275
package/files/aligned_3.csv +335 -0
package/helm/JSDraw/Pistoia.HELM.js +27 -0
package/package.json +20 -14
package/package.png +0 -0
package/src/__jest__/remote.test.ts +31 -13
package/src/model.ts +540 -646
package/src/package-test.ts +3 -4
package/src/package.ts +13 -131
package/src/tests/core.ts +56 -20
package/src/tests/peptide-space-test.ts +65 -45
package/src/tests/utils.ts +15 -59
package/src/utils/cell-renderer.ts +140 -262
package/src/utils/constants.ts +8 -4
package/src/utils/filtering-statistics.ts +21 -53
package/src/utils/misc.ts +103 -16
package/src/utils/multiple-sequence-alignment.ts +1 -1
package/src/utils/peptide-similarity-space.ts +2 -2
package/src/utils/types.ts +8 -7
package/src/viewers/peptide-space-viewer.ts +62 -35
package/src/viewers/sar-viewer.ts +33 -20
package/src/widgets/analyze-peptides.ts +26 -10
package/src/widgets/distribution.ts +171 -42
package/src/widgets/manual-alignment.ts +4 -4
package/src/widgets/subst-table.ts +40 -21
package/src/workers/dimensionality-reducer.ts +1 -6
package/{test-Peptides-e702a345ac13-2a8c8b59.html → test-Peptides-4f0c8bae6479-74cbfe68.html} +22 -20
package/detectors.js +0 -9
package/src/monomer-library.ts +0 -193
package/src/tests/msa-tests.ts +0 -27
package/src/utils/chem-palette.ts +0 -280
package/src/viewers/stacked-barchart-viewer.ts +0 -362
package/src/widgets/multiple-sequence-alignment.ts +0 -9
package/src/widgets/peptide-molecule.ts +0 -82

package/files/aligned.csv CHANGED Viewed

@@ -1,648 +1,648 @@
-ID,AlignedSequence,IC50
-1,NH2--A-Q-T-T-Y-K-N-Y-R-R-N-L-L--COOH,4.6411368455908086e-4
-2,NH2-M-A-N-T-T-Y-K-N-Y-R-N-N-L-L--COOH,0.003327324930165897
-3,NH2--A-N-T-T-Y-K-C-Y-R-R-N-L-L--COOH,3.0748148478921324e-4
-4,NH2--A-N-T-T-Y-K-F-Y-R-R-N-L-L--COOH,0.0015532837750281958
-5,NH2--A-V-T-T-Y-K-N-Y-R-R-N-L-L--COOH,6.549885174778741e-4
-6,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.00213298315038382
-7,NH2--A-N-T-T-Y-K-N-Y-R-F-N-L-L--COOH,0.002171297321903189
-8,NH2--A-N-T-T-Y-K-N-Y-R-R-N-H-L--COOH,0.002060711496394637
-9,NH2-M-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0016058870359321516
-10,NH2--A-N-T-T-Y-K-N-Y-R-N-N-L-L--COOH,0.00212911675087592
-11,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.002736311013579287
-12,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,5.673074652436946e-5
-13,NH2-C-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0032881139376902814
-14,NH2--A-N-T-T-Y-K-N-Y-R-H-N-L-L--COOH,0.0012828163841736553
-15,NH2-Y-A-N-T-T-Y-K-N-Y-R-D-N-L-L--COOH,7.186983807098166e-4
-16,NH2-M-A-N-T-T-Y-K-N-Y-R-N-N-L-L--COOH,0.00659708587488309
-17,NH2-P-A-N-T-T-Y-K-N-Y-R-G-N-L-L--COOH,3.7620528849324097e-4
-18,NH2-Y-A-N-T--Y-K-N-Y-R-S-N-L-L--COOH,6.812868474160967e-4
-19,NH2--A-N-T-T-Y-K-N-Y-R-S-N-L-L--COOH,0.0010148578953195436
-20,NH2--A-N-T-T-Y-K-N-P-R-T-N-L-L--COOH,0.004660599316325244
-21,NH2--A-N-T-T-Y-K-N-T-R-T-N-L-L--COOH,0.0029872233524958548
-22,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.002409643228009361
-23,NH2-F-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.002111173767142902
-24,NH2-A-A-N-T-T-Y-K-N-Y-R-T-N-L-L--COOH,0.0023824799094297965
-25,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.013917457632903238
-26,NH2--A-N-T-T-Y-K-M-Y-R-R-N-L-L--COOH,0.001902182203963177
-27,NH2--A-T-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0010691331453544888
-28,NH2-S-A-K-T-T-Y-K-K-Y-R-R-N-L-L--COOH,4.144575231851298e-7
-29,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0018302968086903485
-30,NH2--Y-Q-T-W-Q-N-N-Y-R-T-N-L-L--COOH,0.0012848282925118906
-31,NH2--Y-Q-T-W-Q-N-N-Y-R-T-N-L-L--COOH,5.523269102489641e-4
-32,NH2--Y-N-T-W-Q-N-N-Y-R-T-N-L-K--COOH,0.0030432600393148967
-33,NH2-M-A-K-T-T-Y-K-K-Y-R-R-N-L-L--COOH,0.001797767785675969
-34,NH2-P-A-K-T-T-Y-K-K-Y-R-R-N-L-L--COOH,0.0017043527633507005
-35,NH2-H-A-K-T-T-Y-K-K-Y-R-R-N-L-L--COOH,0.0020769287794529592
-36,NH2-P-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,3.1414502965285514e-4
-37,NH2-M-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,1.1505578936666593e-4
-38,NH2-E-A-N-T-T-Y-K-N-Y-R-D-N-L-L--COOH,1.8717680311441625e-4
-39,NH2--A-N-T-T-Y-K-N-Y-R-A-N-L-L--COOH,0.0024910011823221106
-40,NH2--A-N-T-T-Y-K-N-Y-R-D-N-L-L--COOH,9.917271296552392e-4
-41,NH2--A-N-T-T-Y-K-N-Y-R-L-N-L-L--COOH,2.8975625923598165e-4
-42,NH2--A-N-T-T-Y-K-N-Y-R-K-N-L-L--COOH,0.0012113330873965
-43,NH2-Y-A-N-T-T-Y-K-N-Y-R-I-N-L-L--COOH,9.146627189810805e-4
-44,NH2-I-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0016820638686831622
-45,NH2-P-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,1.449553039157737e-4
-46,NH2-W-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.004304471743613105
-47,NH2-V-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0017214380975968837
-48,NH2-A-A-Y-T-T-Y-K-N-Y-R-R-N-L-L--COOH,5.077219595861168e-4
-49,NH2-A-A-K-T-T-Y-K-N-Y-R-R-N-L-L--COOH,1.8332835123533922e-4
-50,NH2-H-A-N-T-T-Y-K-N-Y-R-N-N-L-L--COOH,0.006785605180565598
-51,NH2-W-A-N-T-T-Y-K-N-Y-R-A-N-L-L--COOH,0.004470853618953872
-52,NH2--A-N-T-T-Y-K-N-Y-R-A-N-L-L--COOH,0.0017197724924388463
-53,NH2-D-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0011295979759796146
-54,NH2-E-A-Q-T-W-Q-K-N-Y-R-Q-N-L-L--COOH,0.0013781846134160772
-55,NH2--A-N-T-T-Y-K-N-Y-R-G-N-L-L--COOH,0.0010629319326696987
-56,NH2-K-A-N-T-T-Y-K-N-Y-R-T-N-L-L--COOH,0.002565251380899167
-57,NH2--A-Q-T-T-Y-K-N-Y-R-T-N-L-L--COOH,0.0026210849449542963
-58,NH2-A-A-N-T-T-Y-K-N-T-R-E-N-S-L--COOH,6.005417443078819e-4
-59,NH2-A-A-N-T-T-Y-K-N-Y-R-E-N-M---COOH,0.004678875664235211
-60,NH2-A-A-S-T-T-Y-K-N-Y-R-R-N-L-L--COOH,9.715495504797783e-4
-61,NH2-A-A-I-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0027837131103904647
-62,NH2-H-A-I-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0072321920158987495
-63,NH2-D-A-N-T-T-Y-K-N-Y-R-N-N-L-L--COOH,6.731261311596772e-4
-64,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,2.983098277544849e-4
-65,NH2--A-N-T-T-Y-K-N-Y-R-L-N-L-L--COOH,0.0023236466958757532
-66,NH2--A-N-T-T-Y-K-N-Y-R-K-N-L-L--COOH,0.004828139916346625
-67,NH2-H-A-N-T-T-Y-K-N-Y-R-R-N-L-S--COOH,0.0014140803656671542
-68,NH2-A-A-N-T-T-W-K-N-Y-R-R-N-L-L--COOH,0.0013992827663593353
-69,NH2--A-N-T-T-Y-K-N-Y-R-W-N-L-L--COOH,9.73596054229013e-4
-70,NH2-P-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,5.458030162658287e-4
-71,NH2-A-A-N-T-T-Y-K-N-Y-R-E-N-L-L--COOH,3.61794525822459e-5
-72,NH2-A-A-N-T-G-Y-K-N-Y-R-E-N-L-L--COOH,3.234149015516703e-4
-73,NH2-A-A-K-T-T-Y-K-K-T-R-M-N-L-L--COOH,0.004101086908639774
-74,NH2-A-A-K-T-T-Y-K-K-T-R-R-N-L-L--COOH,0.002411926802362998
-75,NH2--A-N-T-T-Y-K-N-Y-R-K-N-L-L--COOH,0.0016763709355002473
-76,NH2--A-N-T-T-Y-K-N-Y-R-S-N-L-L--COOH,0.0012358352472647157
-77,NH2-Q-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.002161323004228127
-78,NH2-D-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,9.473957172685604e-4
-79,NH2-A-A-N-T-T-Y-K-N-Y-R-E-N-L-L--COOH,0.0014909213476910711
-80,NH2-A-A-N-T-T-Y-K-N-Y-R-E-N-L-L--COOH,0.0028977187856167553
-81,NH2--A-N-T-T-Y-K-N-Y-R-H-N-L-L--COOH,0.001706282671060148
-82,NH2-P-A-N-T-T-Y-K-N-Y-R-R-N-L-H--COOH,1.7631816204013802e-4
-83,NH2-W-A-N-T-T-Y-K-N-Y-R-R-N-L-H--COOH,0.0012959521684884523
-84,NH2-H-A-N-T-T-Y-K-N-Y-R-R-N-L-H--COOH,0.0019496273676910827
-85,NH2--A-N-T-T-Y-K-N-Y-R-Q-N-L-L--COOH,1.2282918827919445e-4
-86,NH2--A-N-T-T-Y-K-N-Y-R-M-N-L-L--COOH,0.00241296343094673
-87,NH2--A-A-T-T-Y-K-N-Y-R-R-N-L-L--COOH,5.308269706208199e-6
-88,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,1.2853919002221297e-4
-89,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,4.649694785791138e-4
-90,NH2--A-A-T-T-Y-K-N-Y-R-R-N-L-L--COOH,5.528443540640588e-4
-91,NH2-D-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.001313650692542495
-92,NH2-P-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0015970393809310042
-93,NH2-S-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,8.932294638427966e-4
-94,NH2-S-A-S-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.01667914570266836
-95,NH2--A-N-T-T-Y-K-N-Y-R-E-N-L-L--COOH,0.00173470497098068
-96,NH2-K-A-I-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.003010242246927984
-97,NH2-C-A-R-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.005758835771629299
-98,NH2-H-A-Q-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.00475305960194771
-99,NH2-M-A-A-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0017781681268802388
-100,NH2-Q-A-Q-T-W-Q-K-N-Y-R-T-N-L-L--COOH,0.0020932336784365868
-101,NH2--A-N-T-T-Y-K-N-Y-R-W-N-L-L--COOH,7.793943308949954e-4
-102,NH2--A-F-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0032036816344779436
-103,NH2--A-R-T-T-Y-K-N-Y-R-R-N-L-L--COOH,7.099990935440638e-4
-104,NH2-E-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0017323890299705321
-105,NH2-E-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0021955149328366065
-106,NH2-A-A-S-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0014820544780978979
-107,NH2-A-A-I-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0039125101744180825
-108,NH2-S-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0017539326067298213
-109,NH2-F-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0025601557063903153
-110,NH2-A-A-N-T-T-Y-K-N-Y-R-V-N-L-L--COOH,3.9495210899674724e-4
-111,NH2-A-A-N-T-T-Y-K-N-Y-R-K-N-L-L--COOH,0.0016697645390829697
-112,NH2-A-A-M-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0031604889416503106
-113,NH2-A-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0015211378190307498
-114,NH2-M-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,6.533133020082074e-4
-115,NH2-Q-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0012466412761703125
-116,NH2-H-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0012588096458599925
-117,NH2-A-A-K-T-T-Y-K-K-T-R-R-N-L-L--COOH,2.8135490876137056e-4
-118,NH2-H-A-K-T-T-Y-K-K-T-R-R-N-L-L--COOH,0.0011587620667589276
-119,NH2-H-A-K-T-T-Y-K-K-T-R-R-N-L-L--COOH,6.830559689435061e-4
-120,NH2-A-A-N-T-T-Y-K-N-T-R-M-N-L-L--COOH,0.0016349989693245468
-121,NH2-A-A-Q-T-T-Y-K-N-T-R-E-N-L-L--COOH,0.0018326951022820026
-122,NH2-H-A-N-T-T-Y-K-N-T-R-E-N-L-L--COOH,0.0017252631041961765
-123,NH2-H-A-N-T-T-Y-K-N-T-R-R-N-L-L--COOH,1.8594991632358543e-4
-124,NH2--A-N-T-T-Y-K-N-T-R-E-N-L-L--COOH,3.9620488106374257e-4
-125,NH2-A-A-N-T-T-Y-K-N-T-R-E-N-A-L--COOH,0.0022794817122819377
-126,NH2-A-A-Q-T-W-Q-K-N-T-R-E-N-K---COOH,0.014550136073109092
-127,NH2-A-A-N-T-T-Y-K-N-Y-R-D-N-L-L--COOH,3.6871564402024193e-6
-128,NH2-A-A-N-T-T-Y-K-N-Y-R-N-N-L-L--COOH,0.002262912581325483
-129,NH2-A-A-N-T-T-Y-K-N-Y-R-P-N-L-L--COOH,6.429854044305813e-4
-130,NH2-A-A-N-T-T-Y-K-N-Y-R-Q-N-L-L--COOH,0.0010700827813899432
-131,NH2-A-A-N-T-T-Y-K-N-Y-R-K-N-L-L--COOH,5.497105217707982e-5
-132,NH2-A-A-N-T-T-Y-K-N-Y-R-R-N-L-H--COOH,3.06066752262773e-4
-133,NH2-A-A-N-T-T-Y-K-N-Y-R-R-N-L-P--COOH,5.862688059150744e-4
-134,NH2-A-A-N-T-T-Y-K-N-Y-R-R-N-L-K--COOH,0.00339721648736235
-135,NH2-A-A-T-T-T-Y-K-N-Y-R-R-N-L-L--COOH,2.0108716897985032e-4
-136,NH2-A-A-S-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.0015779307839394797
-137,NH2-A-A-Q-T-T-Y-K-N-Y-R-R-N-L-L--COOH,0.002577909234970933
-138,NH2-W-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,8.338980534670067e-4
-139,NH2-P-A-N-T-T-Y-K-N-Y-R-R-N-L-L--COOH,3.7898525914653255e-4
-140,NH2-A-A-N-T-T-Y-K-N-K-R-E-N-K---COOH,0.018797609415777024
-141,NH2-A-A-N-T-T-Y-K-N-F-R-E-N-K---COOH,0.022018927585395358
-142,NH2-A-A-N-T-T-Y-K-N-K-R-E-N-K---COOH,0.05786831214756464
-143,NH2-A-A-N-T-T-Y-K-D-T-R-E-N-L-L--COOH,0.00256492918539857
-144,NH2-A-A-N-T-T-Y-K-S-T-R-E-N-L-L--COOH,0.00411802054662948
-145,NH2-A-A-N-T-T-Y-K-D-Y-R-E-N-L-L--COOH,0.0017974725559270174
-146,NH2-A-A-N-T-T-Y-K-N-T-R-E-N-D---COOH,0.0039584430059316075
-147,NH2--A-N-T-T-Y-K-N-Y-R-H-N-L-L--COOH,0.0024391568810906285
-148,NH2--A-N-T-T-Y-K-N-Y-R-R-N-L-L-W-COOH,4.1220812937666857e-4
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+ID,IC50,AlignedSequence
+1,0.000464113691123,-AQTTYKNYRRNLL-
+2,0.003327324986458,MANTTYKNYRNNLL-
+3,0.00030748147401,-ANTTYKCYRRNLL-
+4,0.0015532837715,-ANTTYKFYRRNLL-
+5,0.000654988514725,-AVTTYKNYRRNLL-
+6,0.002132983179763,-ANTTYKNYRRNLL-
+7,0.002171297324821,-ANTTYKNYRFNLL-
+8,0.00206071138382,-ANTTYKNYRRNHL-
+9,0.001605887082405,MANTTYKNYRRNLL-
+10,0.002129116794094,-ANTTYKNYRNNLL-
+11,0.002736310940236,-ANTTYKNYRRNLL-
+12,0.000056730747019,-ANTTYKNYRRNLL-
+13,0.00328811397776,CANTTYKNYRRNLL-
+14,0.001282816403545,-ANTTYKNYRHNLL-
+15,0.000718698371202,YANTTYKNYRDNLL-
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