@datagrok/hit-triage 1.3.1 → 1.3.3

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 (21) hide show
  1. package/CHANGELOG.md +8 -0
  2. package/README_HD.md +5 -1
  3. package/dist/package.js +1 -1
  4. package/dist/package.js.map +1 -1
  5. package/files/Hit Triage/campaigns/HTD-1/campaign.json +1 -0
  6. package/files/Hit Triage/campaigns/HTD-1/enriched_table.csv +101 -0
  7. package/files/Hit Triage/campaigns/HTD-2/campaign.json +1 -0
  8. package/files/Hit Triage/campaigns/HTD-2/enriched_table.csv +201 -0
  9. package/files/Hit Triage/templates/HT Demo Template.json +1 -0
  10. package/package.json +7 -7
  11. package/src/app/accordeons/new-hit-design-template-accordeon.ts +1 -0
  12. package/src/app/hit-design-app.ts +47 -3
  13. package/src/app/hit-design-views/tiles-view.ts +44 -6
  14. package/src/app/hit-design-views/utils.css +4 -0
  15. package/src/app/pepti-hit-app.ts +2 -2
  16. package/src/global.d.ts +13 -0
  17. package/files/Hit Triage/campaigns/demo-1/campaign.json +0 -1
  18. package/files/Hit Triage/campaigns/demo-1/enriched_table.csv +0 -101
  19. package/files/Hit Triage/campaigns/demo-2/campaign.json +0 -1
  20. package/files/Hit Triage/campaigns/demo-2/enriched_table.csv +0 -101
  21. package/files/Hit Triage/templates/Demo template.json +0 -1
package/files/Hit Triage/campaigns/demo-1/campaign.json DELETED
@@ -1 +0,0 @@
1
- {"name":"demo-1","templateName":"demo","filters":{},"ingest":{"type":"File","query":"System:AppData/HitTriage/Hit Triage/campaigns/demo-1/enriched_table.csv","molColName":"smiles"},"status":"In Progress","createDate":"2024/3/19","campaignFields":{"chemist":"Davit"},"columnSemTypes":{"smiles":"Molecule","LogD":null,"MolWt":null,"Selected hits":null,"molregno":"molregno","Mutagenicity":null,"Tumorigenicity":null,"Irritating effects":null,"Reproductive effects":null,"~smiles.Pattern":null,"~smiles.canonicalSmiles":null},"rowCount":100,"filteredRowCount":61,"template":{"name":"demo","key":"demo","campaignFields":[{"name":"chemist","type":"String","required":true}],"dataSourceType":"Query","compute":{"descriptors":{"enabled":true,"args":["MolWt"]},"functions":[{"name":"addChemRisksColumns","package":"Chem","args":{"mutagenicity":true,"tumorigenicity":true,"irritatingEffects":true,"reproductiveEffects":true}}],"scripts":[],"queries":[{"name":"Chembl Molregno by smiles direct","id":"3902e710-b0a0-11ee-8bb3-3f72eb781cdc","args":{}}]},"queryFunctionName":"Demo Molecules 100"},"columnTypes":{"smiles":"string","LogD":"qnum","MolWt":"double","Selected hits":"bool","molregno":"int","Mutagenicity":"string","Tumorigenicity":"string","Irritating effects":"string","Reproductive effects":"string","~smiles.Pattern":"byte_array","~smiles.canonicalSmiles":"string"},"layout":"{\"containerType\":\"vertical\",\"state\":{\"width\":1495,\"height\":962},\"children\":[{\"containerType\":\"horizontal\",\"state\":{\"width\":1495,\"height\":639},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":165,\"height\":639,\"element\":{\"id\":\"72887e60-d7b0-11ee-ecf1-5d4fd3724220\",\"type\":\"Filters\",\"look\":{\"#type\":\"FiltersLook\",\"filters\":[{\"type\":\"Chem:substructureFilter\",\"column\":\"smiles\",\"active\":true,\"columnName\":\"smiles\",\"molBlock\":\"\",\"searchType\":\"Contains\",\"simCutOff\":0.8,\"fp\":\"Morgan\",\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"Selected hits\",\"active\":true,\"boolInput\":null},{\"type\":\"histogram\",\"column\":\"LogD\",\"active\":true,\"filterOutMissingValues\":false,\"showMissingValuesOnly\":false,\"min\":-0.7020715662573582,\"max\":0.9600000000000001,\"showHistogram\":true,\"showSlider\":true,\"showMinMax\":false,\"boolInput\":null},{\"type\":\"histogram\",\"column\":\"MolWt\",\"active\":true,\"filterOutMissingValues\":false,\"showMissingValuesOnly\":false,\"showHistogram\":true,\"showSlider\":true,\"showMinMax\":false,\"boolInput\":null},{\"type\":\"histogram\",\"column\":\"molregno\",\"active\":true,\"filterOutMissingValues\":false,\"showMissingValuesOnly\":false,\"showHistogram\":true,\"showSlider\":true,\"showMinMax\":false,\"boolInput\":null}]},\"title\":\"Filters\"}},\"children\":[]},{\"containerType\":\"fill\",\"state\":{\"width\":901,\"height\":639,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":901,\"height\":639,\"element\":{\"id\":\"7288cc80-d7b0-11ee-a91e-c7789c276dba\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":36,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"settings\":{}},{\"width\":200,\"columnName\":\"smiles\",\"cellType\":\"Molecule\",\"settings\":{}},{\"width\":55,\"columnName\":\"LogD\",\"cellType\":\"number\",\"settings\":{}},{\"isColorCoded\":true,\"width\":63,\"columnName\":\"MolWt\",\"customFormat\":\"0.0000000\",\"cellType\":\"number\",\"format\":\"0.0000000\",\"colorCodingType\":\"Linear\",\"settings\":{}},{\"width\":101,\"columnName\":\"Selected hits\",\"cellType\":\"bool\",\"settings\":{}},{\"width\":81,\"columnName\":\"molregno\",\"cellType\":\"number\",\"settings\":{}},{\"isColorCoded\":true,\"width\":101,\"columnName\":\"Mutagenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"settings\":{}},{\"isColorCoded\":true,\"width\":113,\"columnName\":\"Tumorigenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"settings\":{}},{\"isColorCoded\":true,\"width\":120,\"columnName\":\"Irritating effects\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"settings\":{}},{\"isColorCoded\":true,\"width\":147,\"columnName\":\"Reproductive effects\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"settings\":{}},{\"columnName\":\"~smiles.Pattern\"},{\"columnName\":\"~smiles.canonicalSmiles\"}]},\"title\":\"100 Molecules\",\"default\":true}},\"children\":[]}]},{\"containerType\":\"vertical\",\"state\":{\"width\":427,\"height\":639},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":427,\"height\":424,\"element\":{\"id\":\"7288cc80-d7b0-11ee-ded8-2f1905c8a215\",\"type\":\"Scatter plot\",\"look\":{\"#type\":\"ScatterPlotLook\",\"xColumnName\":\"LogD\",\"yColumnName\":\"MolWt\",\"markerMinSize\":3,\"markerMaxSize\":20,\"viewport\":\"(-0.7020715662573582, 125.6547981262207, 1.6620715662573584, 341.33440093994136)\"},\"title\":\"Scatter plot\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":427,\"height\":214,\"element\":{\"id\":\"7288f390-d7b0-11ee-ba80-33ff60f21f70\",\"type\":\"Scatter plot\",\"look\":{\"#type\":\"ScatterPlotLook\",\"xColumnName\":\"LogD\",\"yColumnName\":\"MolWt\",\"markerMinSize\":3,\"markerMaxSize\":20,\"viewport\":\"\"},\"title\":\"Scatter plot\"}},\"children\":[]}]}]},{\"containerType\":\"panel\",\"state\":{\"width\":1495,\"height\":322,\"element\":{\"id\":\"72891aa0-d7b0-11ee-adab-d3ed27f602a6\",\"type\":\"Pie chart\",\"look\":{\"#type\":\"PieChartLook\",\"categoryColumnName\":\"Selected hits\",\"categoryFunction\":\"\",\"segmentAngleColumnName\":\"LogD\"},\"title\":\"Pie chart\"}},\"children\":[]}],\"floating\":[]}"}
package/files/Hit Triage/campaigns/demo-1/enriched_table.csv DELETED
@@ -1,101 +0,0 @@
1
- smiles,LogD,MolWt,Selected hits,molregno,Mutagenicity,Tumorigenicity,Irritating effects,Reproductive effects
2
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<0.48,259.2709961,false,1480028,None,None,None,None
3
- CCCn1oc(C)cc1=O,0.66,141.1699982,false,1487562,None,None,None,None
4
- O=C1OC(=O)C2=C1SCCS2,>-0.73,188.2290039,false,1480188,None,None,High,None
5
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.14,342.4859924,false,1480194,None,None,None,None
6
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,0.55,303.2699890,false,1480205,None,None,None,Low
7
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.34,327.6019897,false,1480274,High,High,Low,High
8
- c1cncc(-c2ncno2)c1,<0.87,147.1369934,false,1485991,None,None,None,None
9
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.83,374.1809998,false,1480439,None,None,None,None
10
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>-0.21,289.2430115,false,1480449,None,None,None,None
11
- NCc1cnn(O)c1Br,<-1.59,192.0160065,false,1514289,High,None,None,Low
12
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-0.45,292.2940063,false,1480658,None,None,None,None
13
- C=CCN(CCC)C(=O)C(Cl)Cl,>0.55,210.1040039,false,1486343,High,High,High,High
14
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<0.43,314.2149963,false,1480773,High,None,None,None
15
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.50,322.4330139,false,1480793,None,None,None,None
16
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.22,387.3020020,false,1480801,None,None,None,None
17
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-0.43,245.2570038,false,1480836,None,None,None,None
18
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.38,353.8340149,false,1480861,High,High,None,None
19
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.37,365.4830017,false,1480869,High,High,None,High
20
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<-1.51,434.4110107,false,1480935,None,None,None,None
21
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-1.55,451.4739990,false,1480953,None,None,None,None
22
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-1.30,259.2709961,false,1480028,None,None,None,None
23
- CCCn1oc(C)cc1=O,<0.44,141.1699982,false,1487562,None,None,None,None
24
- O=C1OC(=O)C2=C1SCCS2,-1.93,188.2290039,false,1480188,None,None,High,None
25
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.93,342.4859924,false,1480194,None,None,None,None
26
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.41,303.2699890,false,1480205,None,None,None,Low
27
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,-0.91,327.6019897,false,1480274,High,High,Low,High
28
- c1cncc(-c2ncno2)c1,>0.47,147.1369934,false,1485991,None,None,None,None
29
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<-0.25,374.1809998,false,1480439,None,None,None,None
30
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.06,289.2430115,false,1480449,None,None,None,None
31
- NCc1cnn(O)c1Br,>-0.04,192.0160065,false,1514289,High,None,None,Low
32
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.69,292.2940063,false,1480658,None,None,None,None
33
- C=CCN(CCC)C(=O)C(Cl)Cl,-1.33,210.1040039,false,1486343,High,High,High,High
34
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>0.63,314.2149963,false,1480773,High,None,None,None
35
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-1.74,322.4330139,false,1480793,None,None,None,None
36
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.69,387.3020020,false,1480801,None,None,None,None
37
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.40,245.2570038,false,1480836,None,None,None,None
38
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<-0.60,353.8340149,false,1480861,High,High,None,None
39
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-1.72,365.4830017,false,1480869,High,High,None,High
40
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.99,434.4110107,false,1480935,None,None,None,None
41
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<-0.19,451.4739990,false,1480953,None,None,None,None
42
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,0.34,259.2709961,false,1480028,None,None,None,None
43
- CCCn1oc(C)cc1=O,>-1.53,141.1699982,false,1487562,None,None,None,None
44
- O=C1OC(=O)C2=C1SCCS2,<-1.72,188.2290039,false,1480188,None,None,High,None
45
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,-1.37,342.4859924,false,1480194,None,None,None,None
46
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,>-1.19,303.2699890,false,1480205,None,None,None,Low
47
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,<-0.17,327.6019897,false,1480274,High,High,Low,High
48
- c1cncc(-c2ncno2)c1,0.58,147.1369934,false,1485991,None,None,None,None
49
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,>-0.59,374.1809998,false,1480439,None,None,None,None
50
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,<0.59,289.2430115,false,1480449,None,None,None,None
51
- NCc1cnn(O)c1Br,0.80,192.0160065,false,1514289,High,None,None,Low
52
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,>-0.78,292.2940063,false,1480658,None,None,None,None
53
- C=CCN(CCC)C(=O)C(Cl)Cl,<-0.49,210.1040039,false,1486343,High,High,High,High
54
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,0.75,314.2149963,false,1480773,High,None,None,None
55
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,>0.39,322.4330139,false,1480793,None,None,None,None
56
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,<-1.42,387.3020020,false,1480801,None,None,None,None
57
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,-1.05,245.2570038,false,1480836,None,None,None,None
58
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,>-1.42,353.8340149,false,1480861,High,High,None,None
59
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,<0.12,365.4830017,false,1480869,High,High,None,High
60
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,0.06,434.4110107,false,1480935,None,None,None,None
61
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,>-1.63,451.4739990,false,1480953,None,None,None,None
62
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<-1.87,259.2709961,false,1480028,None,None,None,None
63
- CCCn1oc(C)cc1=O,-0.26,141.1699982,false,1487562,None,None,None,None
64
- O=C1OC(=O)C2=C1SCCS2,>-0.79,188.2290039,false,1480188,None,None,High,None
65
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.89,342.4859924,false,1480194,None,None,None,None
66
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,-1.59,303.2699890,false,1480205,None,None,None,Low
67
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.86,327.6019897,false,1480274,High,High,Low,High
68
- c1cncc(-c2ncno2)c1,<-0.39,147.1369934,false,1485991,None,None,None,None
69
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.88,374.1809998,false,1480439,None,None,None,None
70
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>0.72,289.2430115,false,1480449,None,None,None,None
71
- NCc1cnn(O)c1Br,<-0.06,192.0160065,false,1514289,High,None,None,Low
72
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,0.31,292.2940063,false,1480658,None,None,None,None
73
- C=CCN(CCC)C(=O)C(Cl)Cl,>0.40,210.1040039,false,1486343,High,High,High,High
74
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<-1.45,314.2149963,false,1480773,High,None,None,None
75
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.11,322.4330139,false,1480793,None,None,None,None
76
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.97,387.3020020,false,1480801,None,None,None,None
77
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-1.02,245.2570038,false,1480836,None,None,None,None
78
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.92,353.8340149,false,1480861,High,High,None,None
79
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.80,365.4830017,false,1480869,High,High,None,High
80
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<0.96,434.4110107,false,1480935,None,None,None,None
81
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-0.53,451.4739990,false,1480953,None,None,None,None
82
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-0.89,259.2709961,false,1480028,None,None,None,None
83
- CCCn1oc(C)cc1=O,<-1.94,141.1699982,false,1487562,None,None,None,None
84
- O=C1OC(=O)C2=C1SCCS2,-1.63,188.2290039,false,1480188,None,None,High,None
85
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.99,342.4859924,false,1480194,None,None,None,None
86
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.59,303.2699890,false,1480205,None,None,None,Low
87
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,0.56,327.6019897,false,1480274,High,High,Low,High
88
- c1cncc(-c2ncno2)c1,>-1.72,147.1369934,false,1485991,None,None,None,None
89
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<0.65,374.1809998,false,1480439,None,None,None,None
90
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.70,289.2430115,false,1480449,None,None,None,None
91
- NCc1cnn(O)c1Br,>-1.54,192.0160065,false,1514289,High,None,None,Low
92
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.53,292.2940063,false,1480658,None,None,None,None
93
- C=CCN(CCC)C(=O)C(Cl)Cl,-0.85,210.1040039,false,1486343,High,High,High,High
94
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>-1.20,314.2149963,false,1480773,High,None,None,None
95
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-0.83,322.4330139,false,1480793,None,None,None,None
96
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.33,387.3020020,false,1480801,None,None,None,None
97
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.97,245.2570038,false,1480836,None,None,None,None
98
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- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.34,327.6019897,false,325.9892883,318.5299988,-0.3221799,0.2254804,102,0,High,High,Low,High,1480274,0.1538462
8
- c1cncc(-c2ncno2)c1,<0.87,147.1369934,false,147.0432587,142.0970001,-0.3342312,0.2586946,54,0,None,None,None,None,1485991,0.0000000
9
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.83,374.1809998,false,373.9916077,363.0929871,-0.3186939,0.2749436,98,0,None,None,None,None,1480439,0.0000000
10
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>-0.21,289.2430115,false,289.0586243,278.1549988,-0.5017310,0.3705818,108,0,None,None,None,None,1480449,0.1428571
11
- NCc1cnn(O)c1Br,<-1.59,192.0160065,false,190.9694214,185.9680023,-0.4108094,0.1494382,50,0,High,None,None,Low,1514289,0.2500000
12
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-0.45,292.2940063,false,292.0847778,280.1979980,-0.5078224,0.2582406,108,0,None,None,None,None,1480658,0.0588235
13
- C=CCN(CCC)C(=O)C(Cl)Cl,>0.55,210.1040039,false,209.0374146,197.0000000,-0.3366488,0.2556494,70,0,High,High,High,High,1486343,0.6250000
14
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<0.43,314.2149963,false,313.0425110,301.1109924,-0.3986935,0.0405918,104,0,High,None,None,None,1480773,0.0000000
15
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.50,322.4330139,false,322.1139832,304.2890015,-0.2892049,0.2637115,116,0,None,None,None,None,1480793,0.1578947
16
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.22,387.3020020,false,386.0088501,372.1820068,-0.2894736,0.2637018,116,0,None,None,None,None,1480801,0.1111111
17
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-0.43,245.2570038,false,245.0964355,233.1609955,-0.3601631,0.2708750,92,0,None,None,None,None,1480836,0.0769231
18
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.38,353.8340149,false,353.0389709,341.7380066,-0.3076634,0.3249820,118,0,High,High,None,None,1480861,0.0000000
19
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.37,365.4830017,false,365.0656433,350.3630066,-0.4945797,0.1895761,124,0,High,High,None,High,1480869,0.0526316
20
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<-1.51,434.4110107,false,433.1687622,405.1789856,-0.3667792,0.2265982,156,0,None,None,None,None,1480935,0.4347826
21
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-1.55,451.4739990,false,449.8478088,445.4259949,-0.4546407,0.1929116,106,0,None,None,None,None,1480953,0.0000000
22
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-1.30,259.2709961,false,259.1184082,243.1430054,-0.4903410,0.4159141,100,0,None,None,None,None,1480028,0.5384616
23
- CCCn1oc(C)cc1=O,<0.44,141.1699982,false,141.0789795,130.0820007,-0.3811861,0.2821448,56,0,None,None,None,None,1487562,0.5714286
24
- O=C1OC(=O)C2=C1SCCS2,-1.93,188.2290039,false,187.9601898,184.1970062,-0.3848585,0.3534510,58,0,None,None,High,None,1480188,0.3333333
25
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.93,342.4859924,false,342.1071777,320.3099976,-0.3899226,0.2681060,122,0,None,None,None,None,1480194,0.7333333
26
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.41,303.2699890,false,303.0742798,290.1659851,-0.5017318,0.3705807,114,0,None,None,None,Low,1480205,0.2000000
27
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,-0.91,327.6019897,false,325.9892883,318.5299988,-0.3221799,0.2254804,102,0,High,High,Low,High,1480274,0.1538462
28
- c1cncc(-c2ncno2)c1,>0.47,147.1369934,false,147.0432587,142.0970001,-0.3342312,0.2586946,54,0,None,None,None,None,1485991,0.0000000
29
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<-0.25,374.1809998,false,373.9916077,363.0929871,-0.3186939,0.2749436,98,0,None,None,None,None,1480439,0.0000000
30
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.06,289.2430115,false,289.0586243,278.1549988,-0.5017310,0.3705818,108,0,None,None,None,None,1480449,0.1428571
31
- NCc1cnn(O)c1Br,>-0.04,192.0160065,false,190.9694214,185.9680023,-0.4108094,0.1494382,50,0,High,None,None,Low,1514289,0.2500000
32
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.69,292.2940063,false,292.0847778,280.1979980,-0.5078224,0.2582406,108,0,None,None,None,None,1480658,0.0588235
33
- C=CCN(CCC)C(=O)C(Cl)Cl,-1.33,210.1040039,false,209.0374146,197.0000000,-0.3366488,0.2556494,70,0,High,High,High,High,1486343,0.6250000
34
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>0.63,314.2149963,false,313.0425110,301.1109924,-0.3986935,0.0405918,104,0,High,None,None,None,1480773,0.0000000
35
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-1.74,322.4330139,false,322.1139832,304.2890015,-0.2892049,0.2637115,116,0,None,None,None,None,1480793,0.1578947
36
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.69,387.3020020,false,386.0088501,372.1820068,-0.2894736,0.2637018,116,0,None,None,None,None,1480801,0.1111111
37
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.40,245.2570038,false,245.0964355,233.1609955,-0.3601631,0.2708750,92,0,None,None,None,None,1480836,0.0769231
38
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<-0.60,353.8340149,false,353.0389709,341.7380066,-0.3076634,0.3249820,118,0,High,High,None,None,1480861,0.0000000
39
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-1.72,365.4830017,false,365.0656433,350.3630066,-0.4945797,0.1895761,124,0,High,High,None,High,1480869,0.0526316
40
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.99,434.4110107,false,433.1687622,405.1789856,-0.3667792,0.2265982,156,0,None,None,None,None,1480935,0.4347826
41
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<-0.19,451.4739990,false,449.8478088,445.4259949,-0.4546407,0.1929116,106,0,None,None,None,None,1480953,0.0000000
42
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,0.34,259.2709961,false,259.1184082,243.1430054,-0.4903410,0.4159141,100,0,None,None,None,None,1480028,0.5384616
43
- CCCn1oc(C)cc1=O,>-1.53,141.1699982,false,141.0789795,130.0820007,-0.3811861,0.2821448,56,0,None,None,None,None,1487562,0.5714286
44
- O=C1OC(=O)C2=C1SCCS2,<-1.72,188.2290039,false,187.9601898,184.1970062,-0.3848585,0.3534510,58,0,None,None,High,None,1480188,0.3333333
45
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,-1.37,342.4859924,false,342.1071777,320.3099976,-0.3899226,0.2681060,122,0,None,None,None,None,1480194,0.7333333
46
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,>-1.19,303.2699890,false,303.0742798,290.1659851,-0.5017318,0.3705807,114,0,None,None,None,Low,1480205,0.2000000
47
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,<-0.17,327.6019897,false,325.9892883,318.5299988,-0.3221799,0.2254804,102,0,High,High,Low,High,1480274,0.1538462
48
- c1cncc(-c2ncno2)c1,0.58,147.1369934,false,147.0432587,142.0970001,-0.3342312,0.2586946,54,0,None,None,None,None,1485991,0.0000000
49
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,>-0.59,374.1809998,false,373.9916077,363.0929871,-0.3186939,0.2749436,98,0,None,None,None,None,1480439,0.0000000
50
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,<0.59,289.2430115,false,289.0586243,278.1549988,-0.5017310,0.3705818,108,0,None,None,None,None,1480449,0.1428571
51
- NCc1cnn(O)c1Br,0.80,192.0160065,false,190.9694214,185.9680023,-0.4108094,0.1494382,50,0,High,None,None,Low,1514289,0.2500000
52
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,>-0.78,292.2940063,false,292.0847778,280.1979980,-0.5078224,0.2582406,108,0,None,None,None,None,1480658,0.0588235
53
- C=CCN(CCC)C(=O)C(Cl)Cl,<-0.49,210.1040039,false,209.0374146,197.0000000,-0.3366488,0.2556494,70,0,High,High,High,High,1486343,0.6250000
54
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,0.75,314.2149963,false,313.0425110,301.1109924,-0.3986935,0.0405918,104,0,High,None,None,None,1480773,0.0000000
55
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,>0.39,322.4330139,false,322.1139832,304.2890015,-0.2892049,0.2637115,116,0,None,None,None,None,1480793,0.1578947
56
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,<-1.42,387.3020020,false,386.0088501,372.1820068,-0.2894736,0.2637018,116,0,None,None,None,None,1480801,0.1111111
57
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,-1.05,245.2570038,false,245.0964355,233.1609955,-0.3601631,0.2708750,92,0,None,None,None,None,1480836,0.0769231
58
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,>-1.42,353.8340149,false,353.0389709,341.7380066,-0.3076634,0.3249820,118,0,High,High,None,None,1480861,0.0000000
59
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,<0.12,365.4830017,false,365.0656433,350.3630066,-0.4945797,0.1895761,124,0,High,High,None,High,1480869,0.0526316
60
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,0.06,434.4110107,false,433.1687622,405.1789856,-0.3667792,0.2265982,156,0,None,None,None,None,1480935,0.4347826
61
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,>-1.63,451.4739990,false,449.8478088,445.4259949,-0.4546407,0.1929116,106,0,None,None,None,None,1480953,0.0000000
62
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<-1.87,259.2709961,false,259.1184082,243.1430054,-0.4903410,0.4159141,100,0,None,None,None,None,1480028,0.5384616
63
- CCCn1oc(C)cc1=O,-0.26,141.1699982,false,141.0789795,130.0820007,-0.3811861,0.2821448,56,0,None,None,None,None,1487562,0.5714286
64
- O=C1OC(=O)C2=C1SCCS2,>-0.79,188.2290039,false,187.9601898,184.1970062,-0.3848585,0.3534510,58,0,None,None,High,None,1480188,0.3333333
65
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.89,342.4859924,false,342.1071777,320.3099976,-0.3899226,0.2681060,122,0,None,None,None,None,1480194,0.7333333
66
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,-1.59,303.2699890,false,303.0742798,290.1659851,-0.5017318,0.3705807,114,0,None,None,None,Low,1480205,0.2000000
67
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.86,327.6019897,false,325.9892883,318.5299988,-0.3221799,0.2254804,102,0,High,High,Low,High,1480274,0.1538462
68
- c1cncc(-c2ncno2)c1,<-0.39,147.1369934,false,147.0432587,142.0970001,-0.3342312,0.2586946,54,0,None,None,None,None,1485991,0.0000000
69
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.88,374.1809998,false,373.9916077,363.0929871,-0.3186939,0.2749436,98,0,None,None,None,None,1480439,0.0000000
70
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>0.72,289.2430115,false,289.0586243,278.1549988,-0.5017310,0.3705818,108,0,None,None,None,None,1480449,0.1428571
71
- NCc1cnn(O)c1Br,<-0.06,192.0160065,false,190.9694214,185.9680023,-0.4108094,0.1494382,50,0,High,None,None,Low,1514289,0.2500000
72
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,0.31,292.2940063,false,292.0847778,280.1979980,-0.5078224,0.2582406,108,0,None,None,None,None,1480658,0.0588235
73
- C=CCN(CCC)C(=O)C(Cl)Cl,>0.40,210.1040039,false,209.0374146,197.0000000,-0.3366488,0.2556494,70,0,High,High,High,High,1486343,0.6250000
74
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<-1.45,314.2149963,false,313.0425110,301.1109924,-0.3986935,0.0405918,104,0,High,None,None,None,1480773,0.0000000
75
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.11,322.4330139,false,322.1139832,304.2890015,-0.2892049,0.2637115,116,0,None,None,None,None,1480793,0.1578947
76
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.97,387.3020020,false,386.0088501,372.1820068,-0.2894736,0.2637018,116,0,None,None,None,None,1480801,0.1111111
77
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-1.02,245.2570038,false,245.0964355,233.1609955,-0.3601631,0.2708750,92,0,None,None,None,None,1480836,0.0769231
78
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.92,353.8340149,false,353.0389709,341.7380066,-0.3076634,0.3249820,118,0,High,High,None,None,1480861,0.0000000
79
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.80,365.4830017,false,365.0656433,350.3630066,-0.4945797,0.1895761,124,0,High,High,None,High,1480869,0.0526316
80
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<0.96,434.4110107,false,433.1687622,405.1789856,-0.3667792,0.2265982,156,0,None,None,None,None,1480935,0.4347826
81
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-0.53,451.4739990,false,449.8478088,445.4259949,-0.4546407,0.1929116,106,0,None,None,None,None,1480953,0.0000000
82
- CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-0.89,259.2709961,false,259.1184082,243.1430054,-0.4903410,0.4159141,100,0,None,None,None,None,1480028,0.5384616
83
- CCCn1oc(C)cc1=O,<-1.94,141.1699982,false,141.0789795,130.0820007,-0.3811861,0.2821448,56,0,None,None,None,None,1487562,0.5714286
84
- O=C1OC(=O)C2=C1SCCS2,-1.63,188.2290039,false,187.9601898,184.1970062,-0.3848585,0.3534510,58,0,None,None,High,None,1480188,0.3333333
85
- CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.99,342.4859924,false,342.1071777,320.3099976,-0.3899226,0.2681060,122,0,None,None,None,None,1480194,0.7333333
86
- CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.59,303.2699890,false,303.0742798,290.1659851,-0.5017318,0.3705807,114,0,None,None,None,Low,1480205,0.2000000
87
- ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,0.56,327.6019897,false,325.9892883,318.5299988,-0.3221799,0.2254804,102,0,High,High,Low,High,1480274,0.1538462
88
- c1cncc(-c2ncno2)c1,>-1.72,147.1369934,false,147.0432587,142.0970001,-0.3342312,0.2586946,54,0,None,None,None,None,1485991,0.0000000
89
- O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<0.65,374.1809998,false,373.9916077,363.0929871,-0.3186939,0.2749436,98,0,None,None,None,None,1480439,0.0000000
90
- Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.70,289.2430115,false,289.0586243,278.1549988,-0.5017310,0.3705818,108,0,None,None,None,None,1480449,0.1428571
91
- NCc1cnn(O)c1Br,>-1.54,192.0160065,false,190.9694214,185.9680023,-0.4108094,0.1494382,50,0,High,None,None,Low,1514289,0.2500000
92
- O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.53,292.2940063,false,292.0847778,280.1979980,-0.5078224,0.2582406,108,0,None,None,None,None,1480658,0.0588235
93
- C=CCN(CCC)C(=O)C(Cl)Cl,-0.85,210.1040039,false,209.0374146,197.0000000,-0.3366488,0.2556494,70,0,High,High,High,High,1486343,0.6250000
94
- Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>-1.20,314.2149963,false,313.0425110,301.1109924,-0.3986935,0.0405918,104,0,High,None,None,None,1480773,0.0000000
95
- Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-0.83,322.4330139,false,322.1139832,304.2890015,-0.2892049,0.2637115,116,0,None,None,None,None,1480793,0.1578947
96
- Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.33,387.3020020,false,386.0088501,372.1820068,-0.2894736,0.2637018,116,0,None,None,None,None,1480801,0.1111111
97
- C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.97,245.2570038,false,245.0964355,233.1609955,-0.3601631,0.2708750,92,0,None,None,None,None,1480836,0.0769231
98
- O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<0.93,353.8340149,false,353.0389709,341.7380066,-0.3076634,0.3249820,118,0,High,High,None,None,1480861,0.0000000
99
- COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-0.00,365.4830017,false,365.0656433,350.3630066,-0.4945797,0.1895761,124,0,High,High,None,High,1480869,0.0526316
100
- Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.01,434.4110107,false,433.1687622,405.1789856,-0.3667792,0.2265982,156,0,None,None,None,None,1480935,0.4347826
101
- O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<0.48,451.4739990,false,449.8478088,445.4259949,-0.4546407,0.1929116,106,0,None,None,None,None,1480953,0.0000000
package/files/Hit Triage/templates/Demo template.json DELETED
@@ -1 +0,0 @@
1
- {"name":"Demo template","key":"DMT","campaignFields":[{"name":"Chemist","type":"String","required":true}],"dataSourceType":"Query","compute":{"descriptors":{"enabled":true,"args":["MolWt"]},"functions":[]},"submit":{"fName":"demoFileSubmit1","package":"HitTriage"},"queryFunctionName":"Demo Molecules variable"}