@datagrok/hit-triage 1.2.1 → 1.3.0

package/files/Hit Design/campaigns/DMT1-1/campaign.json

@@ -18,5 +18,73 @@
   },
   "rowCount": 8,
   "filteredRowCount": 8,
-  "layout": "{\"containerType\":\"horizontal\",\"state\":{\"width\":1406,\"height\":841},\"children\":[{\"containerType\":\"vertical\",\"state\":{\"width\":238,\"height\":841},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":238,\"height\":558,\"element\":{\"id\":\"1a2cc3b0-6280-11ee-e2f5-6d4bdc9a7a09\",\"type\":\"Filters\",\"look\":{\"#type\":\"FiltersLook\",\"filters\":[{\"type\":\"Chem:substructureFilter\",\"column\":\"Molecule\",\"active\":true,\"columnName\":\"Molecule\",\"molBlock\":\"\\n     RDKit          2D\\n\\n  0  0  0  0  0  0  0  0  0  0999 V2000\\nM  END\\n\",\"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\":\"Stage\",\"active\":true,\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"V-iD\",\"active\":true,\"boolInput\":null},{\"type\":\"histogram\",\"column\":\"MolWt\",\"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\":\"panel\",\"state\":{\"width\":238,\"height\":282,\"element\":{\"id\":\"1a2f5bc0-6280-11ee-e4b4-9b33b2886623\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Molecule\"},\"title\":\"Bar chart\"}},\"children\":[]}]},{\"containerType\":\"vertical\",\"state\":{\"width\":1167,\"height\":841},\"children\":[{\"containerType\":\"fill\",\"state\":{\"width\":1167,\"height\":417,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":1167,\"height\":417,\"element\":{\"id\":\"1a2fd0f0-6280-11ee-a9a7-63a6fe964276\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":20,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"settings\":{}},{\"width\":200,\"columnName\":\"Molecule\",\"cellType\":\"Molecule\",\"settings\":{}},{\"isColorCoded\":true,\"width\":140,\"columnName\":\"Stage\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{},\"settings\":{}},{\"width\":72,\"columnName\":\"V-iD\",\"settings\":{}},{\"width\":96,\"columnName\":\"MolWt\",\"customFormat\":\"0.0000000\",\"cellType\":\"number\",\"format\":\"0.0000000\",\"settings\":{}},{\"width\":111,\"columnName\":\"Stereo centers\",\"cellType\":\"number\",\"settings\":{}},{\"isColorCoded\":true,\"width\":101,\"columnName\":\"Mutagenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{},\"settings\":{}},{\"isColorCoded\":true,\"width\":113,\"columnName\":\"Tumorigenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{},\"settings\":{}},{\"width\":136,\"columnName\":\"CHEMBL molregno\",\"cellType\":\"number\",\"settings\":{}},{\"columnName\":\"~Molecule.Pattern\",\"settings\":{}},{\"columnName\":\"~Molecule.canonicalSmiles\",\"settings\":{}}]},\"title\":\"Molecules\",\"default\":true}},\"children\":[]}]},{\"containerType\":\"horizontal\",\"state\":{\"width\":1167,\"height\":423},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":384,\"height\":423,\"element\":{\"id\":\"1a301f10-6280-11ee-b1d5-2d16e8f0db42\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Mutagenicity\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":386,\"height\":423,\"element\":{\"id\":\"1a304620-6280-11ee-abd0-552c00e996d0\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Tumorigenicity\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":395,\"height\":423,\"element\":{\"id\":\"1a304620-6280-11ee-cab3-d3344815cd96\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Stage\"},\"title\":\"Bar chart\"}},\"children\":[]}]}]}],\"floating\":[],\"tableId\":null,\"tableName\":\"Molecules\"}"
+  "savePath": "System.AppData/HitTriage/Hit Design/campaigns/DMT1-1/enriched_table.csv",
+  "columnTypes": {
+    "Molecule": "string",
+    "Stage": "string",
+    "V-iD": "string",
+    "MolWt": "double",
+    "Stereo centers": "int",
+    "Mutagenicity": "string",
+    "Tumorigenicity": "string",
+    "CHEMBL molregno": "int",
+    "~Molecule.Pattern": "byte_array",
+    "~Molecule.canonicalSmiles": "string"
+  },
+  "version": 1,
+  "authorUserId": "7a6a9f30-25d0-11ef-c943-0b65a97fa481",
+  "permissions": {
+    "view": ["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"],
+    "edit": ["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"]
+  },
+  "layout": "{\"containerType\":\"horizontal\",\"state\":{\"width\":1223,\"height\":889},\"children\":[{\"containerType\":\"vertical\",\"state\":{\"width\":207,\"height\":889},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":207,\"height\":589,\"element\":{\"id\":\"27131d00-4ce0-11ef-9a76-7376886b6923\",\"type\":\"Filters\",\"look\":{\"#type\":\"FiltersLook\",\"filters\":[{\"type\":\"Chem:substructureFilter\",\"column\":\"Molecule\",\"active\":true,\"columnName\":\"Molecule\",\"molBlock\":\"\\n     RDKit          2D\\n\\n  0  0  0  0  0  0  0  0  0  0999 V2000\\nM  END\\n\",\"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\":\"Stage\",\"active\":true,\"boolInput\":null},{\"type\":\"categorical\",\"column\":\"V-iD\",\"active\":true,\"boolInput\":null},{\"type\":\"histogram\",\"column\":\"MolWt\",\"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\":\"panel\",\"state\":{\"width\":207,\"height\":299,\"element\":{\"id\":\"27131d00-4ce0-11ef-ec85-ad160b08bb80\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Molecule\"},\"title\":\"Bar chart\"}},\"children\":[]}]},{\"containerType\":\"vertical\",\"state\":{\"width\":1015,\"height\":889},\"children\":[{\"containerType\":\"fill\",\"state\":{\"width\":1015,\"height\":440,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":1015,\"height\":440,\"element\":{\"id\":\"27136b20-4ce0-11ef-cb98-cd1d78d0d258\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":20,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":200,\"columnName\":\"Molecule\",\"cellType\":\"Molecule\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":140,\"columnName\":\"Stage\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":72,\"columnName\":\"V-iD\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":96,\"columnName\":\"MolWt\",\"customFormat\":\"0.0000000\",\"cellType\":\"number\",\"format\":\"0.0000000\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":111,\"columnName\":\"Stereo centers\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":101,\"columnName\":\"Mutagenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":113,\"columnName\":\"Tumorigenicity\",\"colorCodingType\":\"Categorical\",\"colorCodingCategorical\":{},\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":136,\"columnName\":\"CHEMBL molregno\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"columnName\":\"~Molecule.Pattern\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"columnName\":\"~Molecule.canonicalSmiles\",\"headerCellStyle\":{\"textWrap\":\"words\"}}]},\"title\":\"Molecules\",\"default\":true}},\"children\":[]}]},{\"containerType\":\"horizontal\",\"state\":{\"width\":1015,\"height\":448},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":334,\"height\":448,\"element\":{\"id\":\"27136b20-4ce0-11ef-bacc-2786973237cb\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Mutagenicity\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":335,\"height\":448,\"element\":{\"id\":\"27136b20-4ce0-11ef-dcc4-7d8f969313b9\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Tumorigenicity\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":344,\"height\":448,\"element\":{\"id\":\"27136b20-4ce0-11ef-abdd-6b5e095b1e2c\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"count\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"Stage\"},\"title\":\"Bar chart\"}},\"children\":[]}]}]}],\"floating\":[],\"tableId\":\"234fac60-4ce0-11ef-84ed-1d98d738d676\",\"tableName\":\"DMT1-1\"}",
+  "template": {
+    "name": "Demo Template 1",
+    "key": "DMT1",
+    "campaignFields": [
+      { "name": "Chemist", "type": "String", "required": true },
+      { "name": "Supervisor", "type": "String", "required": true },
+      { "name": "Target molecules", "type": "Number", "required": true },
+      { "name": "Deadline", "type": "Date", "required": true }
+    ],
+    "stages": [
+      "Consideration",
+      "Processing",
+      "Synthesis",
+      "Testing",
+      "Ready for production"
+    ],
+    "compute": {
+      "descriptors": { "enabled": true, "args": ["MolWt"] },
+      "functions": [
+        {
+          "name": "addChemPropertiesColumns",
+          "package": "Chem",
+          "args": {
+            "MW": false,
+            "HBA": false,
+            "HBD": false,
+            "logP": false,
+            "logS": false,
+            "PSA": false,
+            "rotatableBonds": false,
+            "stereoCenters": true,
+            "moleculeCharge": false
+          }
+        },
+        {
+          "name": "addChemRisksColumns",
+          "package": "Chem",
+          "args": {
+            "mutagenicity": true,
+            "tumorigenicity": true,
+            "irritatingEffects": false,
+            "reproductiveEffects": false
+          }
+        },
+        { "name": "chemblMolregno", "package": "Chembl", "args": {} }
+      ]
+    },
+    "submit": { "fName": "demoFileSubmit1", "package": "HitTriage" }
+  }
 }

package/files/Hit Design/campaigns/DMT2-1/campaign.json

@@ -1 +1,84 @@
-{"name":"DMT2-1","templateName":"Demo Template 2","status":"In Progress","createDate":"2023/11/11","campaignFields":{"Target protein":"Argonaut","Target MW":100},"columnSemTypes":{"Molecule":"Molecule","MolWt":null,"HeavyAtomMolWt":null,"NumValenceElectrons":null,"MaxPartialCharge":null,"fr_Ar_OH":null,"fr_COO":null,"fr_COO2":null,"fr_C_O":null,"fr_C_O_noCOO":null,"fr_C_S":null,"fr_HOCCN":null,"fr_Imine":null,"fr_NH2":null,"~Molecule.Pattern":null,"~Molecule.canonicalSmiles":null},"rowCount":6,"filteredRowCount":3}
+{
+  "name": "DMT2-1",
+  "templateName": "Demo Template 2",
+  "status": "In Progress",
+  "createDate": "2023/11/11",
+  "campaignFields": { "Target protein": "Argonaut", "Target MW": 100 },
+  "columnSemTypes": {
+    "Molecule": "Molecule",
+    "Stage": null,
+    "V-iD": null,
+    "MolWt": null,
+    "HeavyAtomMolWt": null,
+    "NumValenceElectrons": null,
+    "MaxPartialCharge": null,
+    "fr_Ar_OH": null,
+    "fr_COO": null,
+    "fr_COO2": null,
+    "fr_C_O": null,
+    "fr_C_O_noCOO": null,
+    "fr_C_S": null,
+    "fr_HOCCN": null,
+    "fr_Imine": null,
+    "fr_NH2": null
+  },
+  "rowCount": 6,
+  "filteredRowCount": 6,
+  "savePath": "System.AppData/HitTriage/Hit Design/campaigns/DMT2-1/enriched_table.csv",
+  "columnTypes": {
+    "Molecule": "string",
+    "Stage": "string",
+    "V-iD": "string",
+    "MolWt": "double",
+    "HeavyAtomMolWt": "double",
+    "NumValenceElectrons": "int",
+    "MaxPartialCharge": "double",
+    "fr_Ar_OH": "int",
+    "fr_COO": "int",
+    "fr_COO2": "int",
+    "fr_C_O": "int",
+    "fr_C_O_noCOO": "int",
+    "fr_C_S": "int",
+    "fr_HOCCN": "int",
+    "fr_Imine": "int",
+    "fr_NH2": "int"
+  },
+  "version": 1,
+  "authorUserId": "7a6a9f30-25d0-11ef-c943-0b65a97fa481",
+  "permissions": {
+    "view": ["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"],
+    "edit": ["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"]
+  },
+  "layout": "{\"containerType\":\"fill\",\"state\":{\"width\":1223,\"height\":889,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":1223,\"height\":889,\"element\":{\"id\":\"30197250-4ce0-11ef-8764-99dce94d2cc4\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":20,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":200,\"columnName\":\"Molecule\",\"cellType\":\"Molecule\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":64,\"columnName\":\"Stage\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":72,\"columnName\":\"V-iD\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":155,\"columnName\":\"MolWt\",\"cellType\":\"number\",\"format\":\"0.000000000000000\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":155,\"columnName\":\"HeavyAtomMolWt\",\"cellType\":\"number\",\"format\":\"0.000000000000000\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":154,\"columnName\":\"NumValenceElectrons\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":151,\"columnName\":\"MaxPartialCharge\",\"cellType\":\"number\",\"format\":\"0.0000000000000000\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":78,\"columnName\":\"fr_Ar_OH\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":67,\"columnName\":\"fr_COO\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":74,\"columnName\":\"fr_COO2\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":63,\"columnName\":\"fr_C_O\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":110,\"columnName\":\"fr_C_O_noCOO\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":63,\"columnName\":\"fr_C_S\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":85,\"columnName\":\"fr_HOCCN\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":73,\"columnName\":\"fr_Imine\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":66,\"columnName\":\"fr_NH2\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}}]},\"title\":\"DMT2-1\",\"default\":true}},\"children\":[]}],\"floating\":[],\"tableId\":\"2ce8f2e0-4ce0-11ef-b980-c51c8afcfbb3\",\"tableName\":\"DMT2-1\"}",
+  "template": {
+    "name": "Demo Template 2",
+    "key": "DMT2",
+    "campaignFields": [
+      { "name": "Target protein", "type": "String", "required": true },
+      { "name": "Target MW", "type": "Number", "required": true }
+    ],
+    "stages": ["Stage 1", "Stage 2", "Stage 3", "Stage 4"],
+    "compute": {
+      "descriptors": {
+        "enabled": true,
+        "args": [
+          "MolWt",
+          "HeavyAtomMolWt",
+          "NumValenceElectrons",
+          "MaxPartialCharge",
+          "fr_Ar_OH",
+          "fr_COO",
+          "fr_COO2",
+          "fr_C_O",
+          "fr_C_O_noCOO",
+          "fr_C_S",
+          "fr_HOCCN",
+          "fr_Imine",
+          "fr_NH2"
+        ]
+      },
+      "functions": []
+    },
+    "submit": { "fName": "demoFileSubmit", "package": "HitTriage" }
+  }
+}

package/files/PeptiHit/campaigns/PHD-1/campaign.json

@@ -0,0 +1 @@
+{"name":"PHD-1","templateName":"Peptide hits Demo","status":"In Progress","createDate":"2024/9/4","campaignFields":{"Chemist":"Davit"},"columnSemTypes":{"Helm":"Macromolecule","Molecule":"Molecule","Stage":null,"V-iD":null,"MolWt":null,"HeavyAtomMolWt":null,"FractionCSP3":null,"BMS (Molecule)":null,"PAINS (Molecule)":null,"SureChEMBL (Molecule)":null,"MLSMR (Molecule)":null},"rowCount":9,"filteredRowCount":9,"savePath":"System.AppData/HitTriage/PeptiHit/campaigns/PHD-1/enriched_table.csv","columnTypes":{"Helm":"string","Molecule":"string","Stage":"string","V-iD":"string","MolWt":"double","HeavyAtomMolWt":"double","FractionCSP3":"double","BMS (Molecule)":"bool","PAINS (Molecule)":"bool","SureChEMBL (Molecule)":"bool","MLSMR (Molecule)":"bool"},"tilesViewerFormSketch":"{\"#type\":\"SketchState\",\"elementStates\":[{\"left\":171,\"top\":164,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"HeavyAtomMolWt\",\"format\":null}},{\"left\":171,\"top\":284,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"MLSMR (Molecule)\",\"format\":null}},{\"left\":171,\"top\":140,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"MolWt\",\"format\":null}},{\"left\":11,\"top\":68,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"Molecule\",\"input-value\":\"Molecule\"}},{\"left\":11,\"top\":212,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"BMS (Molecule)\",\"input-value\":\"BMS (Molecule)\"}},{\"left\":11,\"top\":260,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"SureChEMBL (Molecule)\",\"input-value\":\"SureChEMBL (Molecule)\"}},{\"left\":11,\"top\":284,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"MLSMR (Molecule)\",\"input-value\":\"MLSMR (Molecule)\"}},{\"left\":171,\"top\":212,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"BMS (Molecule)\",\"format\":null}},{\"left\":11,\"top\":236,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"PAINS (Molecule)\",\"input-value\":\"PAINS (Molecule)\"}},{\"left\":170,\"top\":44,\"width\":100,\"height\":70,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"Molecule\",\"format\":null}},{\"left\":171,\"top\":236,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"PAINS (Molecule)\",\"format\":null}},{\"left\":11,\"top\":164,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"HeavyAtomMolWt\",\"input-value\":\"HeavyAtomMolWt\"}},{\"left\":11,\"top\":140,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"MolWt\",\"input-value\":\"MolWt\"}},{\"left\":11,\"top\":188,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"FractionCSP3\",\"input-value\":\"FractionCSP3\"}},{\"left\":170,\"top\":118,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"Stage\",\"format\":null}},{\"left\":171,\"top\":188,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"FractionCSP3\",\"format\":null}},{\"left\":171,\"top\":260,\"width\":100,\"height\":20,\"type\":\"field\",\"viewerSettings\":{\"table\":\"Table\",\"column\":\"SureChEMBL (Molecule)\",\"format\":null}},{\"left\":10,\"top\":118,\"width\":140,\"height\":20,\"type\":\"html\",\"viewerSettings\":{\"markup\":\"<input type=\\\"text\\\" class=\\\"d4-sketch-column-name ui-input-editor\\\">\",\"table\":\"Table\",\"column\":\"Stage\",\"input-value\":\"Stage\"}}]}","version":22,"authorUserId":"7a6a9f30-25d0-11ef-c943-0b65a97fa481","permissions":{"view":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"],"edit":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"]},"layout":"{\"containerType\":\"horizontal\",\"state\":{\"width\":1870,\"height\":889},\"children\":[{\"containerType\":\"vertical\",\"state\":{\"width\":1245,\"height\":889},\"children\":[{\"containerType\":\"fill\",\"state\":{\"width\":1245,\"height\":632,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":1245,\"height\":632,\"element\":{\"id\":\"2575b740-4ce0-11ef-b71b-cd73d6e06cfa\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":20,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":263,\"columnName\":\"Helm\",\"cellType\":\"helm\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":200,\"columnName\":\"Molecule\",\"cellType\":\"Molecule\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":123,\"columnName\":\"Stage\",\"colorCodingType\":\"Categorical\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":72,\"columnName\":\"V-iD\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":63,\"columnName\":\"MolWt\",\"customFormat\":\"0.00000000000000\",\"cellType\":\"number\",\"format\":\"0.00000000000000\",\"colorCodingType\":\"Linear\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":131,\"columnName\":\"HeavyAtomMolWt\",\"customFormat\":\"0.00000000000000\",\"cellType\":\"number\",\"format\":\"0.00000000000000\",\"colorCodingType\":\"Linear\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":105,\"columnName\":\"FractionCSP3\",\"customFormat\":\"0.0000000000000000\",\"cellType\":\"number\",\"format\":\"0.0000000000000000\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":119,\"columnName\":\"BMS (Molecule)\",\"cellType\":\"bool\",\"colorCodingType\":\"Categorical\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":128,\"columnName\":\"PAINS (Molecule)\",\"cellType\":\"bool\",\"colorCodingType\":\"Categorical\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":168,\"columnName\":\"SureChEMBL (Molecule)\",\"cellType\":\"bool\",\"colorCodingType\":\"Categorical\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"isColorCoded\":true,\"width\":137,\"columnName\":\"MLSMR (Molecule)\",\"cellType\":\"bool\",\"colorCodingType\":\"Categorical\",\"headerCellStyle\":{\"textWrap\":\"words\"}}]},\"title\":\"Table\",\"default\":true}},\"children\":[]}]},{\"containerType\":\"panel\",\"state\":{\"width\":1245,\"height\":256,\"element\":{\"id\":\"2575de50-4ce0-11ef-c020-f7348d841704\",\"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\":624,\"height\":889},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":624,\"height\":204,\"element\":{\"id\":\"25762c70-4ce0-11ef-d41f-93bce25564eb\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"avg\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"BMS (Molecule)\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":624,\"height\":169,\"element\":{\"id\":\"25765380-4ce0-11ef-be5a-2b4106ad6a73\",\"type\":\"Bar chart\",\"look\":{\"#type\":\"BarChartLook\",\"valueColumnName\":\"MolWt\",\"valueAggrType\":\"avg\",\"barSortType\":\"by value\",\"barSortOrder\":\"desc\",\"splitColumnName\":\"PAINS (Molecule)\"},\"title\":\"Bar chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":624,\"height\":378,\"element\":{\"id\":\"25767a90-4ce0-11ef-a55e-1f46e608ed7e\",\"type\":\"Pie chart\",\"look\":{\"#type\":\"PieChartLook\",\"categoryColumnName\":\"V-iD\",\"categoryFunction\":\"\",\"segmentAngleColumnName\":\"MolWt\",\"segmentAngleAggrType\":\"max\"},\"title\":\"Pie chart\"}},\"children\":[]},{\"containerType\":\"panel\",\"state\":{\"width\":624,\"height\":135,\"element\":{\"id\":\"25767a90-4ce0-11ef-aa2e-75fa924f73f9\",\"type\":\"Statistics\",\"look\":{\"#type\":\"StatsViewerLook\",\"columnNames\":[\"MolWt\",\"HeavyAtomMolWt\"]},\"title\":\"Statistics\"}},\"children\":[]}]}],\"floating\":[],\"tableId\":\"fc953d00-4ce0-11ef-acf8-f3488c2850be\",\"tableName\":\"Table\"}","template":{"name":"Peptide hits Demo","key":"PHD","campaignFields":[{"name":"Chemist","type":"String","required":true}],"stages":["Design","Consideration","Synthesis","Testing"],"compute":{"descriptors":{"enabled":true,"args":["MolWt","HeavyAtomMolWt","FractionCSP3"]},"functions":[{"name":"structuralAlertsTopMenu","package":"Chem","args":{"pains":true,"bms":true,"sureChembl":true,"mlsmr":true,"dandee":false,"inpharmatica":false,"lint":false,"glaxo":false}}],"scripts":[],"queries":[]}}}

package/files/PeptiHit/campaigns/PHD-1/enriched_table.csv

@@ -0,0 +1,10 @@
+Helm,Molecule,Stage,V-iD,MolWt,HeavyAtomMolWt,FractionCSP3,BMS (Molecule),PAINS (Molecule),SureChEMBL (Molecule),MLSMR (Molecule)
+PEPTIDE1{C.A.A}$$$$V2.0,C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)O,Design,V000001,263.31900024414063,246.18299865722656,0.6666666865348816,false,false,true,true
+"PEPTIDE1{C.C.C.[Cya]}$PEPTIDE1,PEPTIDE1,4:R2-1:R1$$$V2.0",O=C1N[C@@H](CS)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS,Consideration,V000002,460.58099365234375,440.42098999023438,0.6666666865348816,true,false,true,true
+PEPTIDE1{[2Nal].C.C.C}$$$$V2.0,N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,Synthesis,V000003,524.69000244140625,496.46600341796875,0.3636363744735718,true,false,true,true
+"PEPTIDE1{C.A.A.[dC]}$PEPTIDE1,PEPTIDE1,4:R2-1:R1$$$V2.0",C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O,Testing,V000004,348.45001220703125,328.29000854492188,0.6666666865348816,false,false,true,true
+"PEPTIDE1{[meG]}|PEPTIDE2{[D-Phe_4Cl].[meG].D.[D-gGlu]}$PEPTIDE1,PEPTIDE2,1:R2-3:R3$$$V2.0",CNCC(=O)C(=O)C[C@H](NC(=O)CN(C)C(=O)[C@H](N)Cc1ccc(Cl)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O,Consideration,V000005,569.99902343750000,537.74298095703125,0.4583333432674408,true,true,false,true
+"PEPTIDE1{[meG]}|PEPTIDE2{[D-Phe_4Cl].[meG].D.[D-gGlu]}$PEPTIDE1,PEPTIDE2,1:R2-3:R3|PEPTIDE2,PEPTIDE1,1:R1-1:R1$$$V2.0",CN1CC(=O)C(=O)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N1,Synthesis,V000006,567.98297119140625,537.74298095703125,0.4583333432674408,true,true,false,true
+"PEPTIDE1{[D-Trp_For]}|PEPTIDE2{[D-Hyp].[D-Nle].[D-Trp_For]}|PEPTIDE3{[D-Orn].[D-Trp_For].[meQ].[Met_O].G.[D-gGlu]}$PEPTIDE2,PEPTIDE3,3:R2-6:R2|PEPTIDE3,PEPTIDE2,1:R1-1:R1|PEPTIDE1,PEPTIDE3,1:R2-6:R3$$$V2.0",CCCC[C@H]1NC(=O)[C@H]2C[C@H](O)CN2N[C@H](CCCN)C(=O)N[C@H](Cc2cn(C=O)c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)NCC(=O)N[C@@H](C(=O)C(=O)[C@H](N)Cc2cn(C=O)c3ccccc23)CCC(=O)C(=O)[C@@H](Cc2cn(C=O)c3ccccc23)NC1=O,Testing,V000007,1442.62097167968750,1354.92504882812500,0.4428571462631226,true,true,true,true
+"PEPTIDE1{[Gla]}|PEPTIDE2{[D-Trp_For]}|PEPTIDE3{[D-Hyp].[D-Nle].[D-Trp_For]}|PEPTIDE4{[D-Orn].[D-Trp_For].[meQ].[Met_O].G.[D-gGlu]}$PEPTIDE3,PEPTIDE4,3:R2-6:R2|PEPTIDE4,PEPTIDE3,1:R1-1:R1|PEPTIDE2,PEPTIDE4,1:R2-6:R3|PEPTIDE1,PEPTIDE4,1:R2-1:R3$$$V2.0",CCCC[C@H]1NC(=O)[C@H]2C[C@H](O)CN2N[C@H](CCCNC(=O)C(C[C@H](N)C=O)C(=O)O)C(=O)N[C@H](Cc2cn(C=O)c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)NCC(=O)N[C@@H](C(=O)C(=O)[C@H](N)Cc2cn(C=O)c3ccccc23)CCC(=O)C(=O)[C@@H](Cc2cn(C=O)c3ccccc23)NC1=O,Design,V000008,1599.74597167968750,1504.99401855468750,0.4473684132099152,true,true,true,true
+"PEPTIDE1{[Pyr]}|PEPTIDE2{[Pyr]}|PEPTIDE3{[Pyr]}|PEPTIDE4{C.C.C.[Cya]}$PEPTIDE4,PEPTIDE4,4:R2-1:R1|PEPTIDE4,PEPTIDE3,3:R3-1:R1|PEPTIDE4,PEPTIDE1,1:R3-1:R1|PEPTIDE2,PEPTIDE4,1:R2-2:R3$$$V2.0",O=C1CC[C@@H](C(=O)SC[C@@H]2NC(=O)[C@H](CSN3C(=O)CC[C@H]3C(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CSN3C(=O)CC[C@H]3C(=O)O)NC2=O)N1,Testing,V000009,825.87902832031250,790.59899902343750,0.6296296119689940,true,false,true,true

package/files/PeptiHit/campaigns/PHD-2/campaign.json

@@ -0,0 +1 @@
+{"name":"PHD-2","templateName":"Peptide hits Demo","status":"In Progress","createDate":"2024/9/4","campaignFields":{"Chemist":"Someone"},"columnSemTypes":{"Helm":"Macromolecule","Molecule":"Molecule","Stage":null,"V-iD":null},"rowCount":1,"filteredRowCount":1,"savePath":"System.AppData/HitTriage/PeptiHit/campaigns/PHD-2/enriched_table.csv","columnTypes":{"Helm":"string","Molecule":"string","Stage":"string","V-iD":"string","MolWt":"double","HeavyAtomMolWt":"double","FractionCSP3":"double"},"version":2,"authorUserId":"7a6a9f30-25d0-11ef-c943-0b65a97fa481","permissions":{"view":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"],"edit":["a4b45840-9a50-11e6-9cc9-8546b8bf62e6"]},"layout":"{\"containerType\":\"fill\",\"state\":{\"width\":701,\"height\":889,\"documentManager\":true},\"children\":[{\"containerType\":\"panel\",\"state\":{\"width\":701,\"height\":889,\"element\":{\"id\":\"41404730-4ce0-11ef-a35c-937ec35463b4\",\"type\":\"Grid\",\"look\":{\"#type\":\"GridLook\",\"showAddNewRowIcon\":true,\"addNewRowOnLastRowEdit\":true,\"rowHeight\":100,\"topLevelDefaultMenu\":true,\"allowColumnMenu\":true,\"columns\":[{\"width\":20,\"backgroundColor\":4294440951,\"customName\":\"\",\"cellType\":\"row header\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":400,\"columnName\":\"Helm\",\"cellType\":\"helm\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":200,\"columnName\":\"Molecule\",\"cellType\":\"Molecule\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":60,\"columnName\":\"Stage\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":72,\"columnName\":\"V-iD\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":63,\"columnName\":\"MolWt\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":131,\"columnName\":\"HeavyAtomMolWt\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}},{\"width\":105,\"columnName\":\"FractionCSP3\",\"cellType\":\"number\",\"headerCellStyle\":{\"textWrap\":\"words\"}}]},\"title\":\"Table\",\"default\":true}},\"children\":[]}],\"floating\":[],\"tableId\":\"34c341b0-4ce0-11ef-9215-3b488e649d82\",\"tableName\":\"Table\"}","template":{"name":"Peptide hits Demo","key":"PHD","campaignFields":[{"name":"Chemist","type":"String","required":true}],"stages":["Design","Consideration","Synthesis","Testing"],"compute":{"descriptors":{"enabled":true,"args":["MolWt","HeavyAtomMolWt","FractionCSP3"]},"functions":[],"scripts":[],"queries":[]}}}

package/files/PeptiHit/campaigns/PHD-2/enriched_table.csv

@@ -0,0 +1,82 @@
+Helm,Molecule,Stage,V-iD,MolWt,HeavyAtomMolWt,FractionCSP3
+PEPTIDE1{[Cys_Me].[D-1Nal].[Cys_SEt]}$$$$V2.0,"
+Actelion Java MolfileCreator 2.0
+
+  0  0  0  0  0  0              0 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 32 33 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C -3.0446 -6.3515 0 0
+M  V30 2 S -1.7455 -5.6015 0 0
+M  V30 3 C -1.7455 -4.1015 0 0
+M  V30 4 C -0.4465 -3.3515 0 0 CFG=2
+M  V30 5 N 0.8524 -4.1015 0 0
+M  V30 6 C -0.4465 -1.8515 0 0
+M  V30 7 O -1.7455 -1.1015 0 0
+M  V30 8 N 0.8524 -1.1015 0 0
+M  V30 9 C 0.8524 0.3984 0 0 CFG=2
+M  V30 10 C 2.1515 1.1484 0 0
+M  V30 11 C 3.4505 0.3984 0 0
+M  V30 12 C 3.4505 -1.1015 0 0
+M  V30 13 C 4.7496 -1.8515 0 0
+M  V30 14 C 6.0486 -1.1015 0 0
+M  V30 15 C 6.0486 0.3984 0 0
+M  V30 16 C 7.3476 1.1484 0 0
+M  V30 17 C 7.3476 2.6484 0 0
+M  V30 18 C 6.0486 3.3984 0 0
+M  V30 19 C 4.7496 2.6484 0 0
+M  V30 20 C 4.7496 1.1484 0 0
+M  V30 21 C -0.4465 1.1484 0 0
+M  V30 22 O -0.4465 2.6484 0 0
+M  V30 23 C -9.5398 0.3984 0 0
+M  V30 24 C -8.2407 1.1484 0 0
+M  V30 25 S -6.9417 0.3984 0 0
+M  V30 26 S -5.6426 1.1484 0 0
+M  V30 27 C -4.3436 0.3984 0 0
+M  V30 28 C -3.0446 1.1484 0 0 CFG=2
+M  V30 29 N -1.7455 0.3984 0 0
+M  V30 30 C -3.0446 2.6484 0 0
+M  V30 31 O -4.3436 3.3984 0 0
+M  V30 32 O -1.7455 3.3984 0 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 4 3
+M  V30 4 1 4 5 CFG=1
+M  V30 5 1 4 6
+M  V30 6 1 6 8
+M  V30 7 2 6 7
+M  V30 8 1 9 8
+M  V30 9 1 9 10 CFG=1
+M  V30 10 1 10 11
+M  V30 11 2 11 12
+M  V30 12 1 12 13
+M  V30 13 2 13 14
+M  V30 14 1 14 15
+M  V30 15 2 15 16
+M  V30 16 1 16 17
+M  V30 17 2 17 18
+M  V30 18 1 18 19
+M  V30 19 2 19 20
+M  V30 20 1 11 20
+M  V30 21 1 15 20
+M  V30 22 1 9 21
+M  V30 23 1 21 29
+M  V30 24 2 21 22
+M  V30 25 1 23 24
+M  V30 26 1 24 25
+M  V30 27 1 25 26
+M  V30 28 1 26 27
+M  V30 29 1 28 27 CFG=1
+M  V30 30 1 28 29
+M  V30 31 1 28 30
+M  V30 32 1 30 31
+M  V30 33 2 30 32
+M  V30 END BOND
+M  V30 BEGIN COLLECTION
+M  V30 MDLV30/STEABS ATOMS=(3 4 9 28)
+M  V30 END COLLECTION
+M  V30 END CTAB
+M  END
+",Design,V000001,495.6919860839844,466.4599914550781,0.40909090638160706

package/files/PeptiHit/templates/Peptide hits Demo.json

@@ -0,0 +1 @@
+{"name":"Peptide hits Demo","key":"PHD","campaignFields":[{"name":"Chemist","type":"String","required":true}],"stages":["Design","Consideration","Synthesis","Testing"],"compute":{"descriptors":{"enabled":true,"args":["MolWt","HeavyAtomMolWt","FractionCSP3"]},"functions":[],"scripts":[],"queries":[]}}

package/package.json

@@ -1,7 +1,7 @@
 {
   "name": "@datagrok/hit-triage",
   "friendlyName": "HitTriage",
-  "version": "1.2.1",
+  "version": "1.3.0",
   "author": {
     "name": "Davit Rizhinashvili",
     "email": "drizhinashvili@datagrok.ai"
@@ -16,11 +16,11 @@
     "directory": "packages/HitTriage"
   },
   "dependencies": {
-    "@datagrok-libraries/compute-utils": "^1.8.3",
-    "@datagrok-libraries/utils": "^4.2.29",
+    "@datagrok-libraries/compute-utils": "^1.39.0",
+    "@datagrok-libraries/utils": "^4.3.0",
     "cash-dom": "latest",
     "css-loader": "^6.5.1",
-    "datagrok-api": "^1.19.2",
+    "datagrok-api": "^1.21.1",
     "source-map-loader": "^4.0.1",
     "style-loader": "^3.3.1",
     "ts-loader": "latest",

package/src/app/accordeons/layout-input.ts

@@ -9,8 +9,8 @@ export function getLayoutInput() {
   let layoutViewState: string | null = null;
   let error: string | null = null;
   dataFileInput.addValidator((_) => error);
-  dataFileInput.onChanged(async () => {
-    const f: DG.FileInfo = dataFileInput.value;
+  dataFileInput.onChanged.subscribe(async (value) => {
+    const f: DG.FileInfo = value;
     if (f) {
       try {
         const contentString = await f.readAsString();

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

@@ -1,8 +1,9 @@
+/* eslint-disable max-len */
 import * as DG from 'datagrok-api/dg';
 import * as ui from 'datagrok-api/ui';
 import * as grok from 'datagrok-api/grok';
 import {CampaignFieldTypes, HitDesignTemplate} from '../types';
-import {HitDesignMolColName, TileCategoriesColName, ViDColName, i18n} from '../consts';
+import {HitDesignMolColName, PeptiHitHelmColName, TileCategoriesColName, ViDColName, i18n} from '../consts';
 import '../../../css/hit-triage.css';
 import {getNewVid} from '../utils/calculate-single-cell';
 
@@ -17,8 +18,17 @@ type HitDesignCampaignAccordeon = {
     cancelPromise: Promise<void>
 }
 
-export function newHitDesignCampaignAccordeon(template: HitDesignTemplate): HitDesignCampaignAccordeon {
+export function newHitDesignCampaignAccordeon(template: HitDesignTemplate, peptiHit = false): HitDesignCampaignAccordeon {
   const df = DG.DataFrame.create(1);
+  if (peptiHit) {
+    const pepCol = df.columns.addNew(PeptiHitHelmColName, DG.TYPE.STRING);
+    pepCol.semType = DG.SEMTYPE.MACROMOLECULE;
+    pepCol.meta.units = 'helm';
+    pepCol.setTag('units', 'helm');
+    pepCol.setTag('cell.renderer', 'helm');
+    pepCol.setTag('.alphabetIsMultichar', 'true');
+  }
+
   const molCol = df.columns.addNew(HitDesignMolColName, DG.TYPE.STRING);
   molCol.semType = DG.SEMTYPE.MOLECULE;
   molCol.meta.units = DG.UNITS.Molecule.SMILES;

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

@@ -4,7 +4,7 @@ import * as grok from 'datagrok-api/grok';
 import {_package} from '../../package';
 import * as C from '../consts';
 import '../../../css/hit-triage.css';
-import {HitDesignTemplate, IComputeDialogResult, INewTemplateResult} from '../types';
+import {IComputeDialogResult, INewTemplateResult, PeptiHitTemplate} from '../types';
 import {chemFunctionsDialog} from '../dialogs/functions-dialog';
 import {getCampaignFieldEditors} from './new-template-accordeon';
 import {ItemType, ItemsGrid} from '@datagrok-libraries/utils/src/items-grid';
@@ -12,8 +12,8 @@ import {HitAppBase} from '../hit-app-base';
 import {getLayoutInput} from './layout-input';
 
 export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
-  preset?: HitDesignTemplate): Promise<INewTemplateResult<HitDesignTemplate>> {
-  const availableTemplates = (await _package.files.list('Hit Design/templates'));
+  preset?: PeptiHitTemplate): Promise<INewTemplateResult<PeptiHitTemplate>> {
+  const availableTemplates = (await _package.files.list(`${app.appName}/templates`));
   let hasNameError = false;
   let hasKeyError = false;
   // Remove .json from end
@@ -22,7 +22,7 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
 
   for (const file of availableTemplates) {
     try {
-      const t: HitDesignTemplate = JSON.parse(await _package.files.readAsText(file));
+      const t: PeptiHitTemplate = JSON.parse(await _package.files.readAsText(file));
       availableTemplateKeys.push(t.key);
     } catch (e) {
       console.error(e);
@@ -33,7 +33,8 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
   availableSubmitFunctions.forEach((func) => {
     submitFunctionsMap[func.friendlyName ?? func.name] = func;
   });
-  const submitFunctionInput = ui.input.choice('Submit function', {value: null, items: [null, ...Object.keys(submitFunctionsMap)]});
+  const submitFunctionInput = ui.input.choice('Submit function',
+    {value: null, items: [null, ...Object.keys(submitFunctionsMap)]});
   submitFunctionInput.nullable = true;
   submitFunctionInput.value = preset?.submit?.fName ?? null;
   submitFunctionInput.setTooltip('Select function to be called upon submitting');
@@ -97,7 +98,7 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
       },
       functions: preset?.compute?.functions ?? [],
     },
-  } as unknown as HitDesignTemplate;
+  } as unknown as PeptiHitTemplate;
   const funcInput = await chemFunctionsDialog(app, (res) => {funcDialogRes = res;}, () => null,
     dummyTemplate, false);
   funcInput.root.classList.add('hit-triage-new-template-functions-input');
@@ -131,7 +132,7 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
     const cancelButton = ui.button(C.i18n.cancel, () => resolve());
     buttonsContainerDiv.appendChild(cancelButton);
   });
-  const promise = new Promise<HitDesignTemplate>((resolve) => {
+  const promise = new Promise<PeptiHitTemplate>((resolve) => {
     async function onOkProxy() {
       onTemplateNameChanged();
       onTemplateKeyChange();
@@ -146,7 +147,7 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
       }
 
       const submitFunction = submitFunctionInput.value ? submitFunctionsMap[submitFunctionInput.value] : undefined;
-      const out: HitDesignTemplate = {
+      const out: PeptiHitTemplate = {
         name: templateNameInput.value,
         key: templateKeyInput.value,
         campaignFields: fieldsEditor.getFields(),
@@ -188,7 +189,7 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
         },
         ...(submitFunction ? {submit: {fName: submitFunction.name, package: submitFunction.package.name}} : {}),
       };
-      saveHitDesignTemplate(out);
+      saveHitDesignTemplate(out, app.appName);
       grok.shell.info('Template created successfully');
       resolve(out);
     }
@@ -199,8 +200,8 @@ export async function newHitDesignTemplateAccordeon(app: HitAppBase<any>,
   return {root: form, template: promise, cancelPromise};
 }
 
-export function saveHitDesignTemplate(template: HitDesignTemplate) {
-  _package.files.writeAsText(`Hit Design/templates/${template.name}.json`, JSON.stringify(template));
+function saveHitDesignTemplate(template: PeptiHitTemplate, appName: string) {
+  _package.files.writeAsText(`${appName}/templates/${template.name}.json`, JSON.stringify(template));
 }
 
 

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

@@ -38,8 +38,8 @@ export async function createTemplateAccordeon(app: HitAppBase<any>,
 
   const keyErrorDiv = ui.divText('Template key is empty or already exists', {classes: 'hit-triage-error-div'});
 
-  const templateNameInput = ui.input.string('Name', {value: '', onValueChanged: () => {
-    if (templateNameInput.value === '' || availableTemplates.includes(templateNameInput.value)) {
+  const templateNameInput = ui.input.string('Name', {value: '', onValueChanged: (value) => {
+    if (value === '' || availableTemplates.includes(value)) {
       templateNameInput.root.style.borderBottom = '1px solid red';
       errorDiv.style.opacity = '100%';
     } else {
@@ -47,8 +47,8 @@ export async function createTemplateAccordeon(app: HitAppBase<any>,
       errorDiv.style.opacity = '0%';
     }
   }});
-  const templateKeyInput = ui.input.string('Key', {value: '', onValueChanged: () => {
-    if (templateKeyInput.value === '' || availableTemplateKeys.includes(templateKeyInput.value)) {
+  const templateKeyInput = ui.input.string('Key', {value: '', onValueChanged: (value) => {
+    if (value === '' || availableTemplateKeys.includes(value)) {
       templateKeyInput.root.style.borderBottom = '1px solid red';
       keyErrorDiv.style.opacity = '100%';
     } else {
@@ -89,11 +89,8 @@ export async function createTemplateAccordeon(app: HitAppBase<any>,
   const dataSourceFunctionInput = ui.input.choice(
     C.i18n.dataSourceFunction, {value: combinedSourceNames[0], items: combinedSourceNames});
   const ingestTypeInput = ui.input.choice<IngestType>('Ingest using', {value: 'Query', items: ['Query', 'File'],
-    onValueChanged: () => {
-      if (ingestTypeInput.value !== 'Query')
-        dataSourceFunctionInput.root.style.display = 'none';
-      else
-        dataSourceFunctionInput.root.style.display = 'block';
+    onValueChanged: (value) => {
+      dataSourceFunctionInput.root.style.display = value === 'Query' ? 'block' : 'none';
     }});
 
   const fieldsEditor = getCampaignFieldEditors();

package/src/app/base-view.ts

@@ -1,10 +1,10 @@
 import * as DG from 'datagrok-api/dg';
-import {AppName, HitDesignTemplate, HitTriageTemplate} from './types';
+import {AppName, HitDesignTemplate, HitTriageTemplate, PeptiHitTemplate} from './types';
 import {HitDesignApp} from './hit-design-app';
 import {HitTriageApp} from './hit-triage-app';
 import {_package} from '../package';
 
-export class HitBaseView<Ttemplate extends HitDesignTemplate | HitTriageTemplate,
+export class HitBaseView<Ttemplate extends HitDesignTemplate | HitTriageTemplate | PeptiHitTemplate,
     Tapp extends HitDesignApp | HitTriageApp> extends DG.ViewBase {
   app: Tapp;
   protected deletedCampaigns: string[] = [];

package/src/app/consts.ts

@@ -8,7 +8,7 @@ export const HitTriageSubmitTag = 'HitTriageSubmitFunction';
 export const HitSelectionColName = 'Selected hits';
 export const TileCategoriesColName = 'Stage';
 export const HitDesignMolColName = 'Molecule';
-export const EmptyStageCellValue = 'StageDefiningRow'; // Kostilj, for a while
+export const PeptiHitHelmColName = 'Helm';
 export const ViDColName = 'V-iD';
 export const ViDColFormat = 'V######';
 export const HTcampaignName = 'HTcampaignName';

package/src/app/dialogs/functions-dialog.ts

@@ -127,9 +127,9 @@ export async function chemFunctionsDialog(app: HitAppBase<any>,
   // add checkboxes to each hader
   tc.panes.forEach((pane)=> {
     const functionCheck =
-      ui.input.bool('', {value: calculatedFunctions[funcNamesMap[pane.name]], onValueChanged: (input) => {
-        calculatedFunctions[funcNamesMap[pane.name]] = !!functionCheck.value;
-        if (!input.value)
+      ui.input.bool('', {value: calculatedFunctions[funcNamesMap[pane.name]], onValueChanged: (value) => {
+        calculatedFunctions[funcNamesMap[pane.name]] = !!value;
+        if (!value)
           $(pane.content).find('input').attr('disabled', 'true');
         else
           $(pane.content).find('input').removeAttr('disabled');

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

@@ -2,19 +2,22 @@ import * as grok from 'datagrok-api/grok';
 import * as ui from 'datagrok-api/ui';
 import * as DG from 'datagrok-api/dg';
 import {_package} from '../package';
-import {ComputeFunctions, HitDesignCampaign, HitTriageCampaign} from './types';
+import {AppName, ComputeFunctions, HitDesignCampaign, HitTriageCampaign} from './types';
 import {funcTypeNames, HitTriageComputeFunctionTag} from './consts';
 import {checkEditPermissions} from './utils';
 
-export class HitAppBase<T> {
+export abstract class HitAppBase<T> {
   public dataFrame?: DG.DataFrame;
   public template?: T;
   public baseUrl!: string;
   public computeFunctions: Promise<ComputeFunctions>;
   protected isJoining = false;
   protected hasEditPermission = false;
+  private _appName: AppName;
+  public get appName(): AppName {return this._appName;}
   // public layouts: Promise<DG.ViewLayout[]>;
-  constructor(public parentCall: DG.FuncCall) {
+  constructor(public parentCall: DG.FuncCall, appN: AppName) {
+    this._appName = appN;
     this.resetBaseUrl();
     this.computeFunctions = new Promise<ComputeFunctions>(async (resolve) => {
       const funcs = DG.Func.find({tags: [HitTriageComputeFunctionTag]});