@datagrok/sequence-translator 1.10.19 → 1.10.21

package/files/enumeration/chem_enum_cores.csv

@@ -0,0 +1,5 @@
+Core
+n1nc([*:3])n([*:2])c1[*:1]
+C1C2CN([*:2])CC2CN1[*:1]
+OC1CN([*:2])CCC1N[*:1]
+CC1(N[*:1])CCN([*:2])C1

package/files/enumeration/chem_enum_rgroups.csv

@@ -0,0 +1,5 @@
+R1,R2,R3
+CC1CCN([*:1])C1C,O=C(C[*:2])NCC(F)(F)F,Cc1cccc([*:3])n1
+NCCC(=O)[*:1],O=C1NC(C(=O)[*:2])CO1,
+CC(=O)[*:1],O=C(CCCF)[*:2],
+O=C(c1cc[nH]n1)[*:1],c1ccc(C[*:2])nc1,

package/package.json

@@ -1,7 +1,7 @@
 {
   "name": "@datagrok/sequence-translator",
   "friendlyName": "Sequence Translator",
-  "version": "1.10.19",
+  "version": "1.10.21",
   "author": {
     "name": "Davit Rizhinashvili",
     "email": "drizhinashvili@datagrok.ai"

package/src/package-api.ts

@@ -95,18 +95,11 @@ export namespace funcs {
     return await grok.functions.call('SequenceTranslator:PolyToolEnumerateHelmTopMenu', {});
   }
 
-  /**
-  Perform enumeration of a molecule using different fragments at specified positions
-  */
-  export async function polyToolEnumerateChemTopMenu(): Promise<void> {
-    return await grok.functions.call('SequenceTranslator:PolyToolEnumerateChemTopMenu', {});
-  }
-
   /**
   Enumerate cores and R-group lists into a molecule table (Zip or Cartesian)
   */
-  export async function chemEnumerateReactionsTopMenu(): Promise<void> {
-    return await grok.functions.call('SequenceTranslator:ChemEnumerateReactionsTopMenu', {});
+  export async function chemEnumerateMarkushTopMenu(): Promise<void> {
+    return await grok.functions.call('SequenceTranslator:ChemEnumerateMarkushTopMenu', {});
   }
 
   export async function polyToolColumnChoice(df: DG.DataFrame , macroMolecule: DG.Column ): Promise<void> {

package/src/package.g.ts

@@ -141,18 +141,11 @@ export async function polyToolEnumerateHelmTopMenu() : Promise<void> {
   await PackageFunctions.polyToolEnumerateHelmTopMenu();
 }
 
-//name: polyToolEnumerateChem
-//description: Perform enumeration of a molecule using different fragments at specified positions
-//top-menu: Bio | PolyTool | Enumerate Chem...
-export async function polyToolEnumerateChemTopMenu() : Promise<void> {
-  await PackageFunctions.polyToolEnumerateChemTopMenu();
-}
-
-//name: chemEnumerateReactions
+//name: Markush Enumerator
 //description: Enumerate cores and R-group lists into a molecule table (Zip or Cartesian)
-//top-menu: Chem | Transform | Reactions | Enumerate...
-export async function chemEnumerateReactionsTopMenu() : Promise<void> {
-  await PackageFunctions.chemEnumerateReactionsTopMenu();
+//top-menu: Chem | Transform | Markush Enumeration...
+export async function chemEnumerateMarkushTopMenu() : Promise<void> {
+  await PackageFunctions.chemEnumerateMarkushTopMenu();
 }
 
 //input: dataframe df { description: Input data table }
@@ -175,11 +168,11 @@ export async function ptEnumeratorHelmApp() : Promise<void> {
   await PackageFunctions.ptEnumeratorHelmApp();
 }
 
-//name: Chem Enumerator
+//name: Markush Enumerator
 //tags: app
 //output: view result
 //meta.icon: img/icons/structure.png
-//meta.browsePath: Chem | PolyTool
+//meta.browsePath: Chem
 //meta.role: app
 export async function ptEnumeratorChemApp() {
   return await PackageFunctions.ptEnumeratorChemApp();

package/src/package.ts

@@ -274,22 +274,15 @@ export class PackageFunctions {
 
 
   @grok.decorators.func({
-    'top-menu': 'Bio | PolyTool | Enumerate Chem...',
-    'name': 'polyToolEnumerateChem',
-    'description': 'Perform enumeration of a molecule using different fragments at specified positions'
-  })
-  static async polyToolEnumerateChemTopMenu(): Promise<void> {
-    polyToolEnumerateChemUI();
-  }
-
-
-  @grok.decorators.func({
-    'top-menu': 'Chem | Transform | Reactions | Enumerate...',
-    'name': 'chemEnumerateReactions',
+    'top-menu': 'Chem | Transform | Markush Enumeration...',
+    'name': 'Markush Enumerator',
     'description': 'Enumerate cores and R-group lists into a molecule table (Zip or Cartesian)'
   })
-  static async chemEnumerateReactionsTopMenu(): Promise<void> {
-    polyToolEnumerateChemUI();
+  static async chemEnumerateMarkushTopMenu(): Promise<void> {
+    let cell: DG.Cell | undefined = undefined;
+    if (grok.shell.tv?.dataFrame && grok.shell.tv.dataFrame.currentCell && grok.shell.tv.dataFrame.currentCell.column.semType === DG.SEMTYPE.MOLECULE)
+      cell = grok.shell.tv.dataFrame.currentCell;
+    polyToolEnumerateChemUI(cell);
   }
 
 
@@ -331,10 +324,10 @@ export class PackageFunctions {
   @grok.decorators.func({
     meta: {
       icon: 'img/icons/structure.png',
-      browsePath: 'Chem | PolyTool',
+      browsePath: 'Chem',
       role: 'app'
     },
-    name: 'Chem Enumerator',
+    name: 'Markush Enumerator',
     tags: ['app'],
     outputs: [{type: 'view', name: 'result'}]
   })