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#5873 - Export to ket (and getKET function) change incrementally internal IDs every call #5916

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merged 2 commits into from
Nov 6, 2024
Merged

#5873 - Export to ket (and getKET function) change incrementally internal IDs every call #5916

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#5873 - Export to ket (and getKET function) change incrementally inte…
rrodionov91 Nov 5, 2024
a19c647
- updated test-data
rrodionov91 Nov 5, 2024
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26 changes: 19 additions & 7 deletions packages/ketcher-core/src/domain/serializers/ket/ketSerializer.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -657,9 +657,12 @@ export class KetSerializer implements Serializer<Struct> {
getConnectionMonomerEndpoint(
monomer: BaseMonomer,
polymerBond: PolymerBond,
monomerIdMap: Map<number, number>,
): IKetConnectionMonomerEndPoint {
const monomerId = monomerIdMap.get(monomer.id);

return {
monomerId: setMonomerPrefix(monomer.id),
monomerId: setMonomerPrefix(isNumber(monomerId) ? monomerId : monomer.id),
attachmentPointId:
polymerBond instanceof HydrogenBond
? undefined
Expand Down Expand Up @@ -767,6 +770,8 @@ export class KetSerializer implements Serializer<Struct> {
},
};
const monomerToAtomIdMap = new Map<BaseMonomer, Map<number, number>>();
const monomerIdMap = new Map<number, number>();
let nextMonomerId = 0;

drawingEntitiesManager.monomers.forEach((monomer) => {
if (
Expand All @@ -785,11 +790,13 @@ export class KetSerializer implements Serializer<Struct> {
monomerToAtomIdMap.set(monomer, atomIdMap);
} else {
let templateId;
const monomerName = setMonomerPrefix(monomer.id);
const monomerKey = setMonomerPrefix(nextMonomerId);
const position: Vec2 = switchIntoChemistryCoordSystem(
new Vec2(monomer.position.x, monomer.position.y),
);

monomerIdMap.set(monomer.id, nextMonomerId);

if (monomer instanceof AmbiguousMonomer) {
templateId =
monomer.variantMonomerItem.subtype +
Expand All @@ -809,12 +816,12 @@ export class KetSerializer implements Serializer<Struct> {
getMonomerUniqueKey(monomer.monomerItem);
}

fileContent[monomerName] = {
fileContent[monomerKey] = {
type:
monomer instanceof AmbiguousMonomer
? KetNodeType.AMBIGUOUS_MONOMER
: KetNodeType.MONOMER,
id: monomer.id.toString(),
id: nextMonomerId.toString(),
position: {
x: position.x,
y: position.y,
Expand All @@ -823,7 +830,9 @@ export class KetSerializer implements Serializer<Struct> {
templateId,
seqid: monomer.monomerItem.seqId,
};
fileContent.root.nodes.push(getKetRef(monomerName));
fileContent.root.nodes.push(getKetRef(monomerKey));

nextMonomerId++;

if (monomer instanceof AmbiguousMonomer) {
this.serializeVariantMonomerTemplate(
Expand Down Expand Up @@ -855,6 +864,7 @@ export class KetSerializer implements Serializer<Struct> {
: (this.getConnectionMonomerEndpoint(
polymerBond.firstMonomer,
polymerBond,
monomerIdMap,
) as IKetConnectionEndPoint),
endpoint2: polymerBond.secondMonomer.monomerItem.props
.isMicromoleculeFragment
Expand All @@ -867,6 +877,7 @@ export class KetSerializer implements Serializer<Struct> {
: (this.getConnectionMonomerEndpoint(
polymerBond.secondMonomer,
polymerBond,
monomerIdMap,
) as IKetConnectionEndPoint),
});
});
Expand All @@ -877,15 +888,16 @@ export class KetSerializer implements Serializer<Struct> {
const globalAtomId = atomIdMap?.get(
monomerToAtomBond.atom.atomIdInMicroMode,
);
const monomerId = monomerIdMap.get(monomer.id);

if (!isNumber(globalAtomId)) {
if (!isNumber(globalAtomId) || !isNumber(monomerId)) {
return;
}

fileContent.root.connections.push({
connectionType: KetConnectionType.SINGLE,
endpoint1: {
monomerId: setMonomerPrefix(monomer.id),
monomerId: setMonomerPrefix(monomerId),
attachmentPointId:
monomerToAtomBond.monomer.getAttachmentPointByBond(
monomerToAtomBond,
Expand Down
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