From b1cc01a46d51cad8c8cd4eefaddd4a07868ee104 Mon Sep 17 00:00:00 2001 From: Roman Rodionov Date: Sat, 1 Jun 2024 12:37:16 +0200 Subject: [PATCH 1/2] #4530 - Add ability to define attachment points for molecules - fixed atomId in molecule-monomer connections in serialization - turned off structure rescaling during opening from file if there is monomer-molecule connection --- .../application/editor/MacromoleculesConverter.ts | 9 ++++++--- .../src/domain/serializers/ket/ketSerializer.ts | 4 ++-- .../ketcher-react/src/script/ui/state/shared.ts | 14 +++++++++++++- 3 files changed, 21 insertions(+), 6 deletions(-) diff --git a/packages/ketcher-core/src/application/editor/MacromoleculesConverter.ts b/packages/ketcher-core/src/application/editor/MacromoleculesConverter.ts index 10bf3fc40b..12a898b028 100644 --- a/packages/ketcher-core/src/application/editor/MacromoleculesConverter.ts +++ b/packages/ketcher-core/src/application/editor/MacromoleculesConverter.ts @@ -90,9 +90,12 @@ export class MacromoleculesConverter { const atomIdMap = monomerToAtomIdMap.get(monomer); return { - attachmentAtomId: + globalAttachmentAtomId: isNumber(attachmentPoint?.attachmentAtom) && atomIdMap?.get(attachmentPoint?.attachmentAtom as number), + attachmentAtomId: + isNumber(attachmentPoint?.attachmentAtom) && + attachmentPoint?.attachmentAtom, attachmentPointNumber, }; } @@ -178,7 +181,7 @@ export class MacromoleculesConverter { drawingEntitiesManager.polymerBonds.forEach((polymerBond) => { assert(polymerBond.secondMonomer); const { - attachmentAtomId: beginAtom, + globalAttachmentAtomId: beginAtom, attachmentPointNumber: beginSuperatomAttachmentPointNumber, } = this.findAttachmentPointAtom( polymerBond, @@ -186,7 +189,7 @@ export class MacromoleculesConverter { monomerToAtomIdMap, ); const { - attachmentAtomId: endAtom, + globalAttachmentAtomId: endAtom, attachmentPointNumber: endSuperatomAttachmentPointNumber, } = this.findAttachmentPointAtom( polymerBond, diff --git a/packages/ketcher-core/src/domain/serializers/ket/ketSerializer.ts b/packages/ketcher-core/src/domain/serializers/ket/ketSerializer.ts index f5d1585dcb..941076ac1d 100644 --- a/packages/ketcher-core/src/domain/serializers/ket/ketSerializer.ts +++ b/packages/ketcher-core/src/domain/serializers/ket/ketSerializer.ts @@ -494,7 +494,7 @@ export class KetSerializer implements Serializer { monomerToAtomIdMap: Map>, struct: Struct, ): IKetConnectionMoleculeEndPoint { - const { attachmentAtomId } = + const { attachmentAtomId, globalAttachmentAtomId } = MacromoleculesConverter.findAttachmentPointAtom( polymerBond, monomer, @@ -503,7 +503,7 @@ export class KetSerializer implements Serializer { return { moleculeId: `mol${ - struct.atoms.get(attachmentAtomId as number)?.fragment + struct.atoms.get(globalAttachmentAtomId as number)?.fragment }`, atomId: `${attachmentAtomId as number}`, }; diff --git a/packages/ketcher-react/src/script/ui/state/shared.ts b/packages/ketcher-react/src/script/ui/state/shared.ts index b52ac9c589..3f6b47623c 100644 --- a/packages/ketcher-react/src/script/ui/state/shared.ts +++ b/packages/ketcher-react/src/script/ui/state/shared.ts @@ -31,6 +31,7 @@ import { import { supportedSGroupTypes } from './constants'; import { setAnalyzingFile } from './request'; import tools from '../action/tools'; +import { isNumber } from 'lodash'; export function onAction(action) { if (action && action.dialog) { @@ -149,6 +150,14 @@ export function load(struct: Struct, options?) { const hasUnsupportedGroups = parsedStruct.sgroups.some( (sGroup) => !supportedSGroupTypes[sGroup.type], ); + const hasMoleculeToMonomerConnections = parsedStruct.bonds.find( + (_, bond) => { + return ( + isNumber(bond.beginSuperatomAttachmentPointNumber) || + isNumber(bond.endSuperatomAttachmentPointNumber) + ); + }, + ); if (hasUnsupportedGroups) { await editor.event.confirm.dispatch(); @@ -157,7 +166,10 @@ export function load(struct: Struct, options?) { ); } - parsedStruct.rescale(); // TODO: move out parsing? + // scaling works bad with molecule-to-monomer connections + if (!hasMoleculeToMonomerConnections) { + parsedStruct.rescale(); // TODO: move out parsing? + } if (editor.struct().atoms.size) { // NB: reset id From 61eb1b2a3533521e5bb3e6c757df302758ab0c0c Mon Sep 17 00:00:00 2001 From: Roman Rodionov Date: Sat, 1 Jun 2024 20:03:13 +0200 Subject: [PATCH 2/2] - updated screenshots --- ...mported-in-micro-mode-1-chromium-linux.png | Bin 9806 -> 9796 bytes ...mported-in-micro-mode-1-chromium-linux.png | Bin 8453 -> 8714 bytes ...s-in-center-of-canvas-2-chromium-linux.png | Bin 24324 -> 24109 bytes ...s-in-center-of-canvas-1-chromium-linux.png | Bin 22050 -> 20927 bytes ...-monomer-and-molecule-1-chromium-linux.png | Bin 10121 -> 10418 bytes ...-monomer-and-molecule-2-chromium-linux.png | Bin 7110 -> 6610 bytes ...-monomer-and-molecule-3-chromium-linux.png | Bin 10118 -> 10417 bytes ...-monomer-and-molecule-1-chromium-linux.png | Bin 10915 -> 11339 bytes ...-monomer-and-molecule-2-chromium-linux.png | Bin 7286 -> 6613 bytes ...-monomer-and-molecule-3-chromium-linux.png | Bin 10917 -> 11335 bytes 10 files changed, 0 insertions(+), 0 deletions(-) diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-ket.spec.ts-snapshots/Import-Saving-ket-Files-Check-that-macro-ket-file-can-be-imported-in-micro-mode-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-ket.spec.ts-snapshots/Import-Saving-ket-Files-Check-that-macro-ket-file-can-be-imported-in-micro-mode-1-chromium-linux.png index 5c935e18ce38492604be37c313921dd7b2656f6a..a939ab6a6adeeaf39ba77963b44942e575938a81 100644 GIT binary patch literal 9796 zcmeI2=UbEMwuj>|>R1pnRH=$1iZqcbb*msE0)uoBP%?lJAVj4|2{wL0n&ojo}a`|o=Z zD^2{jT-DfX-e~D&jpS(i?rqM-(iy$hHnuK`{_;+C*1P!6PbPZYf8df&5i5%-ZOFe7 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