@datagrok/hit-triage 1.3.1 → 1.3.3

package/files/Hit Triage/campaigns/HTD-1/campaign.json

@@ -0,0 +1 @@
+{"name":"HTD-1","templateName":"HT Demo Template","filters":{},"ingest":{"type":"File","query":"System:AppData/HitTriage/Hit Triage/campaigns/HTD-1/enriched_table.csv","molColName":"smiles"},"status":"In Progress","createDate":"2024/10/17","campaignFields":{"Chemist":"Davit","Deadline":{"a":1759953600000,"b":false,"date":"2025-10-08T20:00:00.000Z"},"Scaffold":"c1cc2ccccc2cc1"},"columnSemTypes":{"smiles":"Molecule","LogD":null,"MolWt":null,"Mutagenicity":null,"Tumorigenicity":null,"Irritating effects":null,"Reproductive effects":null,"Selected hits":null,"~smiles.Pattern":null,"~smiles.canonicalSmiles":null},"rowCount":100,"filteredRowCount":100,"template":{"name":"HT Demo Template","key":"HTD","campaignFields":[{"name":"Chemist","type":"String","required":true},{"name":"Deadline","type":"Date","required":false},{"name":"Scaffold","type":"Molecule","required":false}],"dataSourceType":"Query","compute":{"descriptors":{"enabled":true,"args":["MolWt"]},"functions":[{"name":"addChemRisksColumns","package":"Chem","args":{"mutagenicity":true,"tumorigenicity":true,"irritatingEffects":true,"reproductiveEffects":true}}],"scripts":[],"queries":[]},"queryFunctionName":"Demo Molecules variable"},"columnTypes":{"smiles":"string","LogD":"qnum","MolWt":"double","Mutagenicity":"string","Tumorigenicity":"string","Irritating effects":"string","Reproductive effects":"string","Selected hits":"bool","~smiles.Pattern":"byte_array","~smiles.canonicalSmiles":"string"},"authorUserId":"e44f5f40-73f0-11ef-884d-c35bc9987eba","permissions":{"view":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"],"edit":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"]},"layout":"{\"containerType\":\"horizontal\",\"state\":{\"width\":1356,\"height\":869},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":123,\"height\":869,\"element\":{\"id\":\"40cdc600-73f0-11ef-baec-5d0734bbb5b2\",\"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\":\"Mutagenicity\",\"active\":true,\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"Tumorigenicity\",\"active\":true,\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"Selected hits\",\"active\":true,\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"Irritating effects\",\"active\":true,\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"Reproductive effects\",\"active\":true,\"boolInput\":null},{\"type\":\"histogram\",\"column\":\"LogD\",\"active\":true,\"filterOutMissingValues\":false,\"showMissingValuesOnly\":false,\"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}]},\"title\":\"Filters\"}},\"children\":[]},{\"containerType\":\"vertical\",\"state\":{\"width\":652,\"height\":869},\"children\":[{\"containerType\":\"fill\",\"state\":{\"width\":652,\"height\":552,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":652,\"height\":552,\"element\":{\"id\":\"40ce1420-73f0-11ef-e149-cfa7da300a5c\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":36,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":200,\"columnName\":\"smiles\",\"cellType\":\"Molecule\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":59,\"columnName\":\"LogD\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":63,\"columnName\":\"MolWt\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":101,\"columnName\":\"Mutagenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":113,\"columnName\":\"Tumorigenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":120,\"columnName\":\"Irritating effects\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":147,\"columnName\":\"Reproductive effects\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":101,\"columnName\":\"Selected hits\",\"cellType\":\"bool\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"visible\":false,\"width\":0,\"columnName\":\"~smiles.Pattern\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"visible\":false,\"width\":0,\"columnName\":\"~smiles.canonicalSmiles\",\"headerCellStyle\":{\"textWrap\":\"words\"}}]},\"title\":\"Variable Molecules number\",\"default\":true}},\"children\":[]}]},{\"containerType\":\"panel\",\"state\":{\"width\":652,\"height\":316,\"element\":{\"id\":\"40ce1420-73f0-11ef-907b-1f636b264a43\",\"type\":\"Histogram\",\"look\":{\"#type\":\"HistogramLook\",\"valueColumnName\":\"MolWt\",\"showXAxis\":true,\"showYAxis\":true,\"binWidthRatio\":0.9,\"marginLeft\":5,\"marginRight\":5},\"title\":\"Histogram\"}},\"children\":[]}]},{\"containerType\":\"vertical\",\"state\":{\"width\":579,\"height\":869},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":579,\"height\":239,\"element\":{\"id\":\"40ce3b30-73f0-11ef-e099-e1bd6cccb6e9\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"LogD\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Mutagenicity\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":579,\"height\":216,\"element\":{\"id\":\"40ce3b30-73f0-11ef-fda4-af559d0f6b59\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"LogD\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Irritating effects\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":579,\"height\":216,\"element\":{\"id\":\"40ce3b30-73f0-11ef-8cd7-5f5c6c756235\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"LogD\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Reproductive effects\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":579,\"height\":195,\"element\":{\"id\":\"40ce6240-73f0-11ef-d8da-27625309edf0\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"LogD\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Tumorigenicity\"},\"title\":\"Bar chart\"}},\"children\":[]}]}],\"floating\":[],\"tableId\":\"0a2b1c10-73f0-11ef-9a73-496ef3e6e002\",\"tableName\":\"Variable Molecules number\"}"}

package/files/Hit Triage/campaigns/HTD-1/enriched_table.csv

@@ -0,0 +1,101 @@
+smiles,LogD,MolWt,Mutagenicity,Tumorigenicity,Irritating effects,Reproductive effects,Selected hits
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<0.48,259.27099609375,None,None,None,None,false
+CCCn1oc(C)cc1=O,0.66,141.1699981689453,None,None,None,None,false
+O=C1OC(=O)C2=C1SCCS2,>-0.73,188.22900390625,None,None,High,None,false
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.14,342.4859924316406,None,None,None,None,false
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,0.55,303.2699890136719,None,None,None,Low,false
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.34,327.60198974609375,High,High,Low,High,false
+c1cncc(-c2ncno2)c1,<0.87,147.13699340820312,None,None,None,None,false
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.83,374.1809997558594,None,None,None,None,false
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>-0.21,289.2430114746094,None,None,None,None,false
+NCc1cnn(O)c1Br,<-1.59,192.01600646972656,High,None,None,Low,false
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-0.45,292.29400634765625,None,None,None,None,false
+C=CCN(CCC)C(=O)C(Cl)Cl,>0.55,210.10400390625,High,High,High,High,false
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<0.43,314.2149963378906,High,None,None,None,false
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.50,322.4330139160156,None,None,None,None,false
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.22,387.302001953125,None,None,None,None,false
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-0.43,245.2570037841797,None,None,None,None,false
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.38,353.8340148925781,High,High,None,None,false
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.37,365.4830017089844,High,High,None,High,false
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<-1.51,434.4110107421875,None,None,None,None,false
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-1.55,451.4739990234375,None,None,None,None,false
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-1.30,259.27099609375,None,None,None,None,false
+CCCn1oc(C)cc1=O,<0.44,141.1699981689453,None,None,None,None,false
+O=C1OC(=O)C2=C1SCCS2,-1.93,188.22900390625,None,None,High,None,false
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.93,342.4859924316406,None,None,None,None,false
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.41,303.2699890136719,None,None,None,Low,false
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,-0.91,327.60198974609375,High,High,Low,High,false
+c1cncc(-c2ncno2)c1,>0.47,147.13699340820312,None,None,None,None,false
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<-0.25,374.1809997558594,None,None,None,None,false
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.06,289.2430114746094,None,None,None,None,false
+NCc1cnn(O)c1Br,>-0.04,192.01600646972656,High,None,None,Low,false
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.69,292.29400634765625,None,None,None,None,false
+C=CCN(CCC)C(=O)C(Cl)Cl,-1.33,210.10400390625,High,High,High,High,false
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>0.63,314.2149963378906,High,None,None,None,false
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-1.74,322.4330139160156,None,None,None,None,false
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.69,387.302001953125,None,None,None,None,false
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.40,245.2570037841797,None,None,None,None,false
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<-0.60,353.8340148925781,High,High,None,None,false
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-1.72,365.4830017089844,High,High,None,High,false
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.99,434.4110107421875,None,None,None,None,false
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<-0.19,451.4739990234375,None,None,None,None,false
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,0.34,259.27099609375,None,None,None,None,false
+CCCn1oc(C)cc1=O,>-1.53,141.1699981689453,None,None,None,None,false
+O=C1OC(=O)C2=C1SCCS2,<-1.72,188.22900390625,None,None,High,None,false
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,-1.37,342.4859924316406,None,None,None,None,false
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,>-1.19,303.2699890136719,None,None,None,Low,false
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,<-0.17,327.60198974609375,High,High,Low,High,false
+c1cncc(-c2ncno2)c1,0.58,147.13699340820312,None,None,None,None,false
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,>-0.59,374.1809997558594,None,None,None,None,false
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,<0.59,289.2430114746094,None,None,None,None,false
+NCc1cnn(O)c1Br,0.80,192.01600646972656,High,None,None,Low,false
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,>-0.78,292.29400634765625,None,None,None,None,false
+C=CCN(CCC)C(=O)C(Cl)Cl,<-0.49,210.10400390625,High,High,High,High,false
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,0.75,314.2149963378906,High,None,None,None,false
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,>0.39,322.4330139160156,None,None,None,None,false
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,<-1.42,387.302001953125,None,None,None,None,false
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,-1.05,245.2570037841797,None,None,None,None,false
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,>-1.42,353.8340148925781,High,High,None,None,false
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,<0.12,365.4830017089844,High,High,None,High,false
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,0.06,434.4110107421875,None,None,None,None,false
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,>-1.63,451.4739990234375,None,None,None,None,false
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<-1.87,259.27099609375,None,None,None,None,false
+CCCn1oc(C)cc1=O,-0.26,141.1699981689453,None,None,None,None,false
+O=C1OC(=O)C2=C1SCCS2,>-0.79,188.22900390625,None,None,High,None,false
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.89,342.4859924316406,None,None,None,None,false
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,-1.59,303.2699890136719,None,None,None,Low,false
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.86,327.60198974609375,High,High,Low,High,false
+c1cncc(-c2ncno2)c1,<-0.39,147.13699340820312,None,None,None,None,false
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.88,374.1809997558594,None,None,None,None,false
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>0.72,289.2430114746094,None,None,None,None,false
+NCc1cnn(O)c1Br,<-0.06,192.01600646972656,High,None,None,Low,false
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,0.31,292.29400634765625,None,None,None,None,false
+C=CCN(CCC)C(=O)C(Cl)Cl,>0.40,210.10400390625,High,High,High,High,false
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<-1.45,314.2149963378906,High,None,None,None,false
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.11,322.4330139160156,None,None,None,None,false
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.97,387.302001953125,None,None,None,None,false
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-1.02,245.2570037841797,None,None,None,None,false
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.92,353.8340148925781,High,High,None,None,false
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.80,365.4830017089844,High,High,None,High,false
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<0.96,434.4110107421875,None,None,None,None,false
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-0.53,451.4739990234375,None,None,None,None,false
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-0.89,259.27099609375,None,None,None,None,false
+CCCn1oc(C)cc1=O,<-1.94,141.1699981689453,None,None,None,None,false
+O=C1OC(=O)C2=C1SCCS2,-1.63,188.22900390625,None,None,High,None,false
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.99,342.4859924316406,None,None,None,None,false
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.59,303.2699890136719,None,None,None,Low,false
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,0.56,327.60198974609375,High,High,Low,High,false
+c1cncc(-c2ncno2)c1,>-1.72,147.13699340820312,None,None,None,None,false
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<0.65,374.1809997558594,None,None,None,None,false
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.70,289.2430114746094,None,None,None,None,false
+NCc1cnn(O)c1Br,>-1.54,192.01600646972656,High,None,None,Low,false
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.53,292.29400634765625,None,None,None,None,false
+C=CCN(CCC)C(=O)C(Cl)Cl,-0.85,210.10400390625,High,High,High,High,false
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>-1.20,314.2149963378906,High,None,None,None,false
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-0.83,322.4330139160156,None,None,None,None,false
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.33,387.302001953125,None,None,None,None,false
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.97,245.2570037841797,None,None,None,None,false
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<0.93,353.8340148925781,High,High,None,None,false
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-0.00,365.4830017089844,High,High,None,High,false
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.01,434.4110107421875,None,None,None,None,false
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<0.48,451.4739990234375,None,None,None,None,false

package/files/Hit Triage/campaigns/HTD-2/campaign.json

@@ -0,0 +1 @@
+{"name":"HTD-2","templateName":"HT Demo Template","filters":{},"ingest":{"type":"File","query":"System:AppData/HitTriage/Hit Triage/campaigns/HTD-2/enriched_table.csv","molColName":"smiles"},"status":"In Progress","createDate":"2024/10/17","campaignFields":{"Chemist":"Someone Else","Deadline":{"a":1761595200000,"b":false,"date":"2025-10-27T20:00:00.000Z"},"Scaffold":"CC(C1C)C(C)(C2)C1(C)c1c2cccc1"},"columnSemTypes":{"smiles":"Molecule","LogD":null,"MolWt":null,"Mutagenicity":null,"Tumorigenicity":null,"Irritating effects":null,"Reproductive effects":null,"Selected hits":null,"~smiles.Pattern":null,"~smiles.canonicalSmiles":null,"CHEMBL molregno":null},"rowCount":200,"filteredRowCount":200,"template":{"name":"HT Demo Template","key":"HTD","campaignFields":[{"name":"Chemist","type":"String","required":true},{"name":"Deadline","type":"Date","required":false},{"name":"Scaffold","type":"Molecule","required":false}],"dataSourceType":"Query","compute":{"descriptors":{"enabled":true,"args":["MolWt"]},"functions":[{"name":"addChemRisksColumns","package":"Chem","args":{"mutagenicity":true,"tumorigenicity":true,"irritatingEffects":true,"reproductiveEffects":true}},{"name":"chemblMolregno","package":"Chembl","args":{}}],"scripts":[],"queries":[]},"queryFunctionName":"Demo Molecules variable"},"columnTypes":{"smiles":"string","LogD":"qnum","MolWt":"double","Mutagenicity":"string","Tumorigenicity":"string","Irritating effects":"string","Reproductive effects":"string","Selected hits":"bool","~smiles.Pattern":"byte_array","~smiles.canonicalSmiles":"string","CHEMBL molregno":"int"},"authorUserId":"e44f5f40-73f0-11ef-884d-c35bc9987eba","permissions":{"view":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"],"edit":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"]},"layout":"{\"containerType\":\"fill\",\"state\":{\"width\":1348,\"height\":869,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":1348,\"height\":869,\"element\":{\"id\":\"081e66b0-73f0-11ef-cb08-4b54914fb43d\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":36,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":200,\"columnName\":\"smiles\",\"cellType\":\"Molecule\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":59,\"columnName\":\"LogD\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":63,\"columnName\":\"MolWt\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":101,\"columnName\":\"Mutagenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":113,\"columnName\":\"Tumorigenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":120,\"columnName\":\"Irritating effects\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":147,\"columnName\":\"Reproductive effects\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{\"Unknown\":4278190080,\"None\":4278215680,\"Low\":4294944000,\"High\":4287299584},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":101,\"columnName\":\"Selected hits\",\"cellType\":\"bool\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"visible\":false,\"width\":0,\"columnName\":\"~smiles.Pattern\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"visible\":false,\"width\":0,\"columnName\":\"~smiles.canonicalSmiles\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":136,\"columnName\":\"CHEMBL molregno\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}}]},\"title\":\"Variable Molecules number\",\"default\":true}},\"children\":[]}],\"floating\":[],\"tableId\":\"a3ead9d0-73f0-11ef-813e-211e47babfbf\",\"tableName\":\"Variable Molecules number\"}"}

package/files/Hit Triage/campaigns/HTD-2/enriched_table.csv

@@ -0,0 +1,201 @@
+smiles,LogD,MolWt,Mutagenicity,Tumorigenicity,Irritating effects,Reproductive effects,Selected hits,CHEMBL molregno
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<0.48,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,0.66,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,>-0.73,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.14,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,0.55,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.34,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,<0.87,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.83,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>-0.21,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,<-1.59,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-0.45,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,>0.55,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<0.43,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.50,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.22,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-0.43,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.38,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.37,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<-1.51,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-1.55,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-1.30,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,<0.44,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,-1.93,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.93,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.41,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,-0.91,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,>0.47,147.13699340820312,None,None,None,None,false,1485991
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+NCc1cnn(O)c1Br,>-0.04,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.69,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,-1.33,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>0.63,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-1.74,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.69,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.40,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<-0.60,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-1.72,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.99,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<-0.19,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,0.34,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,>-1.53,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,<-1.72,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,-1.37,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,>-1.19,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,<-0.17,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,0.58,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,>-0.59,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,<0.59,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,0.80,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,>-0.78,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,<-0.49,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,0.75,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,>0.39,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,<-1.42,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,-1.05,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,>-1.42,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,<0.12,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,0.06,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,>-1.63,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<-1.87,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,-0.26,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,>-0.79,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.89,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,-1.59,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.86,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,<-0.39,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.88,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>0.72,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,<-0.06,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,0.31,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,>0.40,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<-1.45,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.11,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.97,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-1.02,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,0.92,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.80,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<0.96,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-0.53,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-0.89,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,<-1.94,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,-1.63,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.99,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<0.59,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,0.56,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,>-1.72,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<0.65,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,0.70,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,>-1.54,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-0.53,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,-0.85,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>-1.20,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-0.83,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.33,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-0.97,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<0.93,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-0.00,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.01,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<0.48,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,0.45,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,>-1.18,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,<-0.34,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,-0.91,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,>-1.15,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,<-0.42,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,0.86,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,>0.66,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,<-0.88,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,-0.62,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,>-0.59,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,<-1.74,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,-0.83,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,>-0.33,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,<-1.55,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,-1.27,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,>0.15,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,<0.45,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,-1.54,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,>-1.87,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<-0.76,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,0.71,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,>-1.44,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.50,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,-0.31,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>-0.08,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,<0.89,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.46,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>0.89,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,<0.33,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-0.09,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,>-2.00,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<-0.13,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,-1.65,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>0.41,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-1.34,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,-0.59,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>-1.00,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<0.98,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,-0.55,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,>-1.73,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,<-1.02,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,-0.18,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,>-0.99,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,<-0.83,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,0.07,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,>-1.85,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,<-1.17,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,-1.73,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,>0.24,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,<-1.45,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,0.64,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,>-0.97,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,<-0.22,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,-0.89,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,>-1.31,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,<-0.40,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,-1.94,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,>-0.20,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,<-0.13,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,-1.17,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,>0.40,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,<-1.71,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,-0.78,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,>0.28,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,<0.90,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,0.44,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,>0.38,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,<0.25,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,-0.52,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,>-1.03,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,<-1.62,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,0.56,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,>-0.88,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,<-0.36,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,0.17,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,>-0.41,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,<-0.46,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,-1.07,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,>0.88,451.4739990234375,None,None,None,None,false,1480953
+CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<0.17,259.27099609375,None,None,None,None,false,1480028
+CCCn1oc(C)cc1=O,0.78,141.1699981689453,None,None,None,None,false,1487562
+O=C1OC(=O)C2=C1SCCS2,>-0.48,188.22900390625,None,None,High,None,false,1480188
+CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<-1.78,342.4859924316406,None,None,None,None,false,1480194
+CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,0.89,303.2699890136719,None,None,None,Low,false,1480205
+ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>-0.74,327.60198974609375,High,High,Low,High,false,1480274
+c1cncc(-c2ncno2)c1,<-0.03,147.13699340820312,None,None,None,None,false,1485991
+O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1,0.75,374.1809997558594,None,None,None,None,false,1480439
+Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3,>-1.53,289.2430114746094,None,None,None,None,false,1480449
+NCc1cnn(O)c1Br,<0.35,192.01600646972656,High,None,None,Low,false,1514289
+O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2,-0.28,292.29400634765625,None,None,None,None,false,1480658
+C=CCN(CCC)C(=O)C(Cl)Cl,>0.49,210.10400390625,High,High,High,High,false,1486343
+Nc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1,<-1.82,314.2149963378906,High,None,None,None,false,1480773
+Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1,0.22,322.4330139160156,None,None,None,None,false,1480793
+Cc1ccc(C(=O)n2cc(C)n(-c3ccc(Br)cc3)c2=S)cc1,>-0.29,387.302001953125,None,None,None,None,false,1480801
+C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc[nH]1,<-0.46,245.2570037841797,None,None,None,None,false,1480836
+O=C(Nc1ccc(Cl)cc1)Nc1nc2c(ccc3ccccc32)s1,-0.06,353.8340148925781,High,High,None,None,false,1480861
+COc1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1,>0.76,365.4830017089844,High,High,None,High,false,1480869
+Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1,<-1.44,434.4110107421875,None,None,None,None,false,1480935
+O=c1cc(-c2ccc(Cl)cc2Cl)oc2c(I)cc(Cl)cc12,0.08,451.4739990234375,None,None,None,None,false,1480953

package/files/Hit Triage/templates/HT Demo Template.json

@@ -0,0 +1 @@
+{"name":"HT Demo Template","key":"HTD","campaignFields":[{"name":"Chemist","type":"String","required":true},{"name":"Deadline","type":"Date","required":false},{"name":"Scaffold","type":"Molecule","required":false}],"dataSourceType":"Query","compute":{"descriptors":{"enabled":true,"args":["MolWt"]},"functions":[{"name":"addChemRisksColumns","package":"Chem","args":{"mutagenicity":true,"tumorigenicity":true,"irritatingEffects":true,"reproductiveEffects":true}}],"scripts":[],"queries":[]},"queryFunctionName":"Demo Molecules variable"}

package/package.json

@@ -1,7 +1,7 @@
 {
   "name": "@datagrok/hit-triage",
   "friendlyName": "HitTriage",
-  "version": "1.3.1",
+  "version": "1.3.3",
   "author": {
     "name": "Davit Rizhinashvili",
     "email": "drizhinashvili@datagrok.ai"
@@ -18,14 +18,14 @@
   "dependencies": {
     "@datagrok-libraries/compute-utils": "^1.39.0",
     "@datagrok-libraries/utils": "^4.3.0",
-    "cash-dom": "latest",
+    "cash-dom": "^8.1.5",
     "css-loader": "^6.5.1",
     "datagrok-api": "^1.21.1",
     "source-map-loader": "^4.0.1",
     "style-loader": "^3.3.1",
-    "ts-loader": "latest",
+    "ts-loader": "^9.5.1",
     "rxjs": "^6.5.5",
-    "typescript": "latest",
+    "typescript": "^5.6.3",
     "uuid": "^9.0.0",
     "typeahead-standalone": "4.14.1"
   },
@@ -35,8 +35,8 @@
     "@typescript-eslint/parser": "^5.32.0",
     "eslint": "^8.21.0",
     "eslint-config-google": "^0.14.0",
-    "webpack": "latest",
-    "webpack-cli": "latest"
+    "webpack": "^5.95.0",
+    "webpack-cli": "^5.1.4"
   },
   "scripts": {
     "lint": "eslint src --ext .ts",
@@ -60,4 +60,4 @@
     "All users"
   ],
   "category": "Cheminformatics"
-}
+}

package/src/app/accordeons/new-hit-design-template-accordeon.ts

@@ -227,5 +227,6 @@ export function getTileCategoryEditor(preset?: string[]) {
   return {
     getFields: getFieldParams,
     fieldsDiv: itemsGrid.root,
+    itemsGrid,
   };
 }

package/src/app/hit-design-app.ts

@@ -1,3 +1,4 @@
+/* eslint-disable max-len */
 import * as grok from 'datagrok-api/grok';
 import * as ui from 'datagrok-api/ui';
 import * as DG from 'datagrok-api/dg';
@@ -72,6 +73,48 @@ export class HitDesignApp<T extends HitDesignTemplate = HitDesignTemplate> exten
     }));
   }
 
+  public get stages() {
+    return this.campaign?.template?.stages ?? this.template?.stages ?? [];
+  }
+
+  public async setStages(st: string[]) {
+    if (!this.campaign || !this.campaign.template || !this.template) {
+      grok.shell.error('Campaign or template is not set');
+      return;
+    }
+    if (!st?.length) {
+      grok.shell.error('Removing all stages is not allowed');
+      return;
+    }
+    const stageCol = this.dataFrame?.col(TileCategoriesColName);
+    if (!stageCol) {
+      grok.shell.error('No stage column found');
+      return;
+    }
+    const removedStages: string[] = [];
+    //make sure there is no duplication
+    const stageSet = new Set(st);
+    const uniqueStages = [...stageSet];
+    const dfLen = this.dataFrame!.rowCount;
+    const stageCats = stageCol.categories;
+    const stageIndexes = stageCol.getRawData() as Int32Array;
+    for (let i = 0; i < dfLen; i++) {
+      const stage = stageCats[stageIndexes[i]];
+      if (!stageSet.has(stage)) {
+        stageCol.set(i, st[0], false);
+        removedStages.push(stage);
+      }
+    }
+
+    if (removedStages.length > 0)
+      grok.shell.warning(`Some stages were removed: (${removedStages.join(', ')}). Corresponding rows were set to stage "${st[0]}"`);
+
+
+    this.campaign.template.stages = uniqueStages;
+    this.template.stages = uniqueStages;
+    await this.saveCampaign(undefined, true);
+  }
+
   public async setTemplate(template: T, campaignId?: string) {
     if (!campaignId) {
       this._designView?.dataFrame && grok.shell.closeTable(this._designView.dataFrame);
@@ -304,8 +347,9 @@ export class HitDesignApp<T extends HitDesignTemplate = HitDesignTemplate> exten
         });
         submitButton.classList.add('hit-design-submit-button');
         const ribbonButtons: HTMLElement[] = [submitButton];
-        if (this.template?.stages?.length ?? 0 > 0)
+        if (this.stages.length > 0)
           ribbonButtons.unshift(tilesButton);
+        // only initialize campaign template if its not exsitent yet
         if (this.campaign && this.template && !this.campaign.template)
           this.campaign.template = this.template;
 
@@ -358,11 +402,11 @@ export class HitDesignApp<T extends HitDesignTemplate = HitDesignTemplate> exten
     subs.push(this.dataFrame!.onRowsAdded.pipe(filter(() => !this.isJoining))
       .subscribe(() => { // TODO, insertion of rows in the middle
         try {
-          if (this.template!.stages?.length > 0) {
+          if (this.stages.length > 0) {
             for (let i = 0; i < this.dataFrame!.rowCount; i++) {
               const colVal = this.dataFrame!.col(TileCategoriesColName)!.get(i);
               if (!colVal || colVal === '' || this.dataFrame!.col(TileCategoriesColName)?.isNone(i))
-                this.dataFrame!.set(TileCategoriesColName, i, this.template!.stages[0]);
+                this.dataFrame!.set(TileCategoriesColName, i, this.stages[0]);
             }
           }
           let lastAddedCell: DG.GridCell | null = null;

package/src/app/hit-design-views/tiles-view.ts

@@ -5,6 +5,7 @@ import {HitDesignApp} from '../hit-design-app';
 import {_package} from '../../package';
 import {TileCategoriesColName} from '../consts';
 import './utils.css';
+import {getTileCategoryEditor} from '../accordeons/new-hit-design-template-accordeon';
 
 export function getTilesViewDialog(app: HitDesignApp, getTableView: () => DG.TableView | null) {
   const tilesViewerSketchStateString = app.campaign?.tilesViewerFormSketch;
@@ -32,7 +33,8 @@ export function getTilesViewDialog(app: HitDesignApp, getTableView: () => DG.Tab
     }
   }
 
-  const tileOpts = {lanesColumnName: TileCategoriesColName, lanes: app.template?.stages ?? [],
+  const tileOpts = {lanesColumnName: TileCategoriesColName,
+    lanes: app.stages,
     ...((sketchState?.elementStates?.length ?? 0) > 0 ? {sketchState} : {})};
 
   const tv = getTableView();
@@ -59,15 +61,50 @@ export function getTilesViewDialog(app: HitDesignApp, getTableView: () => DG.Tab
       v.detach();
     }
     v = tv.addViewer(DG.VIEWER.TILE_VIEWER,
-      {lanesColumnName: TileCategoriesColName, lanes: app.template?.stages ?? []});
+      {lanesColumnName: TileCategoriesColName, lanes: app.stages});
   }
 
   if (!v) {
     grok.shell.error('Failed to create tiles viewer. check the console for more details.');
     return;
   }
-  modal.add(v.root);
 
+  let stageEditorDialog: DG.Dialog | null = null;
+  const closeViewer = () => {// it can be already closed by the time we get here
+    try {
+      v.detach();
+      v.close();
+    } catch (e) {
+    }
+  };
+  modal.add(v.root);
+  modal.addButton('Modify Stages', () => {
+    stageEditorDialog?.close();
+    const stageEditor = getTileCategoryEditor(app.stages);
+    stageEditorDialog = ui.dialog('Modify Stages')
+      .add(stageEditor.fieldsDiv)
+      .onOK(async () => {
+        closeViewer(); // so that its not included in the layout.
+        ui.setUpdateIndicator(modal.root, true);
+        try {
+          await app.setStages(stageEditor.getFields());
+          ui.setUpdateIndicator(modal.root, false);
+          modal.close();
+          await new Promise<void>((r) => setTimeout(() => {
+            r();
+            getTilesViewDialog(app, getTableView);
+          }, 100));
+        } catch (e) {
+          grok.shell.error('Failed to update stages. check the console for more details.');
+          console.error('Failed to update stages', e);
+        } finally {
+          if (modal?.root && document.contains(modal.root))
+            modal.close();
+        }
+      })
+      .show();
+    stageEditorDialog.root.classList.add('hit-design-stage-editing-dialog');
+  }, 0);
   // from this modal, only way to go to another view is through edit form.
   // when this happens, we should not destroy the viewer,
   //but just hide it so that when we come back, we can show it again.
@@ -85,6 +122,7 @@ export function getTilesViewDialog(app: HitDesignApp, getTableView: () => DG.Tab
   const closeSub = modal.onClose.subscribe(() => {
     closeSub.unsubscribe();
     viewChangeSub.unsubscribe();
+    stageEditorDialog?.close();
     // save the sketch state
     try {
       const sketchState = v.props.sketchState;
@@ -97,13 +135,13 @@ export function getTilesViewDialog(app: HitDesignApp, getTableView: () => DG.Tab
       grok.shell.error('Failed to save sketch state. check the console for more details.');
       console.error('Failed to save sketch state', e);
     }
-    v.detach();
-    v.close();
+    closeViewer();
   });
 
   modal.showModal(true);
 
-
+  modal.getButton('CANCEL')?.remove();
+  modal.onOK(() => {});
   // remove the modal background
   document.querySelector('.d4-modal-background')?.remove();
 }

package/src/app/hit-design-views/utils.css

@@ -1,3 +1,7 @@
 img[alt='hitDesignReadmeImg'] {
     max-width: 100%;
+}
+
+.hit-design-stage-editing-dialog {
+    z-index: 10000 !important;
 }

package/src/app/pepti-hit-app.ts

@@ -80,11 +80,11 @@ export class PeptiHitApp extends HitDesignApp<PeptiHitTemplate> {
     subs.push(this.dataFrame!.onRowsAdded.pipe(filter(() => !this.isJoining))
       .subscribe(() => { // TODO, insertion of rows in the middle
         try {
-          if (this.template!.stages?.length > 0) {
+          if (this.stages.length > 0) {
             for (let i = 0; i < this.dataFrame!.rowCount; i++) {
               const colVal = this.dataFrame!.col(TileCategoriesColName)!.get(i);
               if (!colVal || colVal === '' || this.dataFrame!.col(TileCategoriesColName)?.isNone(i))
-                this.dataFrame!.set(TileCategoriesColName, i, this.template!.stages[0]);
+                this.dataFrame!.set(TileCategoriesColName, i, this.stages[0]);
             }
           }
           let lastAddedCell: DG.GridCell | null = null;

package/src/global.d.ts

@@ -0,0 +1,13 @@
+import * as grokNamespace from 'datagrok-api/grok';
+import * as uiNamespace from 'datagrok-api/ui';
+import * as DGNamespace from 'datagrok-api/dg';
+import * as rxjsNamespace from 'rxjs';
+import $Namespace from 'cash-dom';
+
+declare global {
+    const grok: typeof grokNamespace;
+    const ui: typeof uiNamespace;
+    const DG: typeof DGNamespace;
+    const rjxs: typeof rxjsNamespace;
+    const $: typeof $Namespace;
+}