#1810 – fixed the layout for s-group name, when pasting from Molfile

epam · Nov 18, 2022 · 4e0d533 · 4e0d533
1 parent f831891
commit 4e0d533
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Showing 3 changed files with 47 additions and 4 deletions.
diff --git a/packages/ketcher-core/src/application/render/restruct/reatom.ts b/packages/ketcher-core/src/application/render/restruct/reatom.ts
@@ -149,10 +149,10 @@ class ReAtom extends ReObject {
         false
       )
     ) {
-      if (FunctionalGroup.isFirstAtomInFunctionalGroup(sgroups, aid)) {
+      if (FunctionalGroup.isAttachmentPointAtom(aid, restruct.molecule)) {
         let sgroupName
         for (const sg of sgroups.values()) {
-          if (aid === sg.atoms[0]) sgroupName = sg.data.name
+          if (sg.atoms.includes(aid)) sgroupName = sg.data.name
         }
         const path = render.paper.text(ps.x, ps.y, sgroupName).attr({
           'font-weight': 700,

diff --git a/packages/ketcher-core/src/application/render/restruct/resgroup.js b/packages/ketcher-core/src/application/render/restruct/resgroup.js
@@ -48,8 +48,12 @@ class ReSGroup extends ReObject {
     if (
       FunctionalGroup.isContractedFunctionalGroup(sgroup.id, functionalGroups)
     ) {
-      sgroup.firstSgroupAtom = remol.molecule.atoms.get(sgroup.atoms[0])
-      sgroup.functionalGroup = true
+      sgroup.atoms.forEach((aid) => {
+        if (FunctionalGroup.isAttachmentPointAtom(aid, remol.molecule)) {
+          sgroup.firstSgroupAtom = remol.molecule.atoms.get(aid)
+          sgroup.functionalGroup = true
+        }
+      })
     } else {
       switch (sgroup.type) {
         case 'MUL':

diff --git a/packages/ketcher-core/src/domain/entities/functionalGroup.ts b/packages/ketcher-core/src/domain/entities/functionalGroup.ts
@@ -15,6 +15,7 @@
  ***************************************************************************/
 import { FunctionalGroupsProvider } from '../helpers'
 import { SGroup } from './sgroup'
+import { Struct } from './struct'
 import assert from 'assert'
 
 export class FunctionalGroup {
@@ -99,6 +100,44 @@ export class FunctionalGroup {
     return new FunctionalGroup(functionalGroup.#sgroup)
   }
 
+  /**
+   * This function determines, if an atom is used for attachment to other structure.
+   * For example, having sgroup CF3, which looks like
+   *              F
+   *              |
+   *            F-C-F
+   *              |
+   *         other struct
+   * C – is an attachment point
+   */
+  static isAttachmentPointAtom(atomId: number, molecule: Struct): boolean {
+    const { sgroups, bonds } = molecule
+    const isAtomInSameFunctionalGroup = (otherAtomId, sgroup) =>
+      sgroup.atoms.includes(otherAtomId)
+    for (const sgroup of sgroups.values()) {
+      const isFunctionalGroup = FunctionalGroup.isFunctionalGroup(sgroup)
+      const isSGroupFound = sgroup.atoms.includes(atomId)
+      if (!isFunctionalGroup || !isSGroupFound) {
+        continue
+      }
+      for (const bond of bonds.values()) {
+        const isBondBeginInSGroupAndBondEndOutside =
+          bond.begin === atomId &&
+          !isAtomInSameFunctionalGroup(bond.end, sgroup)
+        const isBondEndInSGroupAndBondBeginOutside =
+          bond.end === atomId &&
+          !isAtomInSameFunctionalGroup(bond.begin, sgroup)
+        const isAttachmentBond =
+          isBondBeginInSGroupAndBondEndOutside ||
+          isBondEndInSGroupAndBondBeginOutside
+        if (isAttachmentBond) {
+          return true
+        }
+      }
+    }
+    return false
+  }
+
   static isFirstAtomInFunctionalGroup(sgroups, aid): boolean {
     for (const sg of sgroups.values()) {
       if (FunctionalGroup.isFunctionalGroup(sg) && aid === sg.atoms[0]) {