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#5640 – Multiple monomers expansion in micromolecules mode #5894

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merged 3 commits into from
Nov 1, 2024
Merged

#5640 – Multiple monomers expansion in micromolecules mode #5894

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6d067d9
#5640 – Multiple monomers expansion in micromolecules mode
svvald Nov 1, 2024
bcd2f76
#5640 – Fix screenshots
svvald Nov 1, 2024
c3d5337
#5640 – Fix circular dependency
svvald Nov 1, 2024
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Binary file modified ...ecule--716dd-romode-are-represented-as-S-Groups-with-bonds-1-chromium-linux.png
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Binary file modified ...does-not-break-cyclic-structures-when-the-ring-is-expanded-2-chromium-linux.png
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5 changes: 4 additions & 1 deletion packages/ketcher-core/src/application/editor/actions/sgroup.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -196,7 +196,10 @@ export function setExpandMonomerSGroup(
atom.a.neighbors.forEach((halfBondId) => {
const neighborAtomId =
restruct.molecule?.halfBonds?.get(halfBondId)?.end;
if (!neighborAtomId || sGroupAtoms.includes(neighborAtomId)) {
if (
neighborAtomId === undefined ||
sGroupAtoms.includes(neighborAtomId)
) {
return;
}

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4 changes: 4 additions & 0 deletions packages/ketcher-core/src/domain/entities/monomerMicromolecule.ts
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Expand Up @@ -24,6 +24,10 @@ export class MonomerMicromolecule extends SGroup {
this.data.attached = false;
}

public get isMonomer() {
return true;
}

public override getContractedPosition(struct: Struct) {
assert(this.pp);
const sgroupContractedPosition = super.getContractedPosition(struct);
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7 changes: 6 additions & 1 deletion packages/ketcher-core/src/domain/entities/sgroup.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -368,6 +368,10 @@ export class SGroup {
return this.type === SGroup.TYPES.SUP && !this.data.name;
}

public get isMonomer() {
return false;
}

static getOffset(sgroup: SGroup): null | Vec2 {
if (!sgroup?.pp || !sgroup.bracketBox) return null;
return Vec2.diff(sgroup.pp, sgroup.bracketBox.p1);
Expand Down Expand Up @@ -504,7 +508,8 @@ export class SGroup {
const crossBonds = crossBondsPerAtom
? Object.values(crossBondsPerAtom).flat()
: null;
if (!crossBonds || crossBonds.length !== 2) {
// TODO: Overall cross bonds logic seems unclear and not-correct for s groups in general leading to tilted hover plate
if (sGroup.isMonomer || !crossBonds || crossBonds.length !== 2) {
sGroup.bracketDirection = new Vec2(1, 0);
} else {
const p1 = mol.bonds.get(crossBonds[0]).getCenter(mol);
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15 changes: 13 additions & 2 deletions ...her-react/src/script/ui/views/components/ContextMenu/menuItems/MacromoleculeMenuItems.tsx
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Expand Up @@ -10,21 +10,32 @@ const MacromoleculeMenuItems = (
) => {
const [action, hidden] = useMonomerExpansionHandlers();

const multipleMonomersSelected =
props?.propsFromTrigger?.functionalGroups &&
props.propsFromTrigger.functionalGroups.length > 1;

const expandText = multipleMonomersSelected
? 'Expand monomers'
: 'Expand monomer';
const collapseText = multipleMonomersSelected
? 'Collapse monomers'
: 'Collapse monomer';

return (
<>
<Item
{...props}
hidden={(params) => hidden(params, true)}
onClick={(params) => action(params, true)}
>
Expand monomer
{expandText}
</Item>
<Item
{...props}
hidden={(params) => hidden(params, false)}
onClick={(params) => action(params, false)}
>
Collapse monomer
{collapseText}
</Item>
</>
);
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