@datagrok/hit-triage 1.3.1 → 1.3.2

package/CHANGELOG.md

@@ -1,5 +1,9 @@
 # HitTriage changelog
 
+## 1.3.2 (2024-10-17)
+
+* Fix HT Campaigns and templates
+
 ## 1.3.1 (2024-10-10)
 
 * Remove project save button from the ribbon panel

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": "1.3.2",
   "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/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;
+}

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

@@ -1 +0,0 @@
-{"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

@@ -1,101 +0,0 @@
-smiles,LogD,MolWt,Selected hits,molregno,Mutagenicity,Tumorigenicity,Irritating effects,Reproductive effects
-CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,<0.48,259.2709961,false,1480028,None,None,None,None
-CCCn1oc(C)cc1=O,0.66,141.1699982,false,1487562,None,None,None,None
-O=C1OC(=O)C2=C1SCCS2,>-0.73,188.2290039,false,1480188,None,None,High,None
-CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1,<0.14,342.4859924,false,1480194,None,None,None,None
-CCn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3,0.55,303.2699890,false,1480205,None,None,None,Low
-ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c32)cc1,>0.34,327.6019897,false,1480274,High,High,Low,High
-c1cncc(-c2ncno2)c1,<0.87,147.1369934,false,1485991,None,None,None,None
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package/files/Hit Triage/campaigns/demo-2/campaign.json

@@ -1 +0,0 @@
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package/files/Hit Triage/campaigns/demo-2/enriched_table.csv

@@ -1,101 +0,0 @@
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-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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

@@ -1 +0,0 @@
-{"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"}