From c05b22ca949f6d25cec4349949ad33ff95096197 Mon Sep 17 00:00:00 2001 From: Roman Rodionov Date: Wed, 15 May 2024 14:39:44 +0200 Subject: [PATCH 1/3] #4405 - Macro: Switching to Sequence mode causes page freeze (#4616) - refactored snake layout to work with ChainsCollection - fixed chains sorting to use Y coordinate more than X --- ...er-for-natural-analog-1-chromium-linux.png | Bin 6556 -> 6556 bytes .../Snake-Mode/snake-bond-tool.spec.ts | 4 + ...R1-R2-R2-and-R2-to-R1-2-chromium-linux.png | Bin 17172 -> 13902 bytes ...R1-R2-R2-and-R2-to-R1-3-chromium-linux.png | Bin 0 -> 16040 bytes ...hain-with-side-chains-2-chromium-linux.png | Bin 18455 -> 18971 bytes .../src/domain/entities/BaseMonomer.ts | 10 + .../domain/entities/DrawingEntitiesManager.ts | 402 +++--------------- .../src/domain/entities/RNABase.ts | 17 + .../domain/entities/monomer-chains/Chain.ts | 10 +- .../monomer-chains/ChainsCollection.ts | 52 ++- 10 files changed, 136 insertions(+), 359 deletions(-) create mode 100644 ketcher-autotests/tests/Macromolecule-editor/Snake-Mode/snake-bond-tool.spec.ts-snapshots/Snake-Bond-Tool-Check-snake-layout-to-peptides-chains-connected-through-R1-R1-R2-R2-and-R2-to-R1-3-chromium-linux.png diff --git a/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode.spec.ts-snapshots/Sequence-Mode-Confirm-that-if-system-encounters-Peptide-it-is-appears-as-letter-for-natural-analog-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode.spec.ts-snapshots/Sequence-Mode-Confirm-that-if-system-encounters-Peptide-it-is-appears-as-letter-for-natural-analog-1-chromium-linux.png index ba221a749d1ee0a90a834fe36c083fe3708a01b1..15ff54e5bf9dc9f75310e5791131c19ef8de40ae 100644 GIT binary patch literal 6556 zcmeHLYgAKL7CwLoH40kWQZ0ymS_c(cD2yhAE6~Zgfb1w^NotZzCu3^pUpL189=j^?| z@7v!#U+(j8U$$iR5&*!m-5>7q1i+{W0K+S$i{U#j{6+f!J`BP<-FE=)eamhDR(bE< zwS9j?s#>AQ={TmS8qkESS^b6QsT;Hndp^CAzSugC_Qn~rcW)%w{gAzuVdB4Y=`znx zSKxoPTk_oE7c)I+lBCB+&#vHyuN||y^&WlgC!hV$kmuiYaZq&-H(v0ik`G2jyMA<9H+B3k)sd zxiu=vmK2W6F_FUtAdR^C++mT{6c(%DZHwR5OsM;sG6I~jo=y!$%6^D%+%tzBdw5nZ};X}r^+%+EG%>?cI>ubuSq zZnhwO5ukn8Y6!scin6zj;A1=XVjfosznkWtRQ(aM3X~fzF9Nh+7gEln6Z|_TPvDI~ zSMvkAr3l9zW~lsw;@|Eq5s_Ijh039H-NOrUlkHF9)J?QZi^J882h8!q`;hg(tqMy? 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ze>_!I|2d_4OK{~^Z|t${S@6m3!1aimPFRz9V_vC|gOgMH5p8TZXv!h^^Hc(Q%E6)a zh*sG2ZSM<*(3YYy9^gf%X6aY@%uVD;mR6BE4|w|}4}8K4uu>y5iqF*Drw z`~3~jK?kVk20Q66HTO~p`TrPw+F6b>-0mRqE)r{1&*$3$Y-RtmDa?P{ps|v7oLC`n z{Om3E9dD4P_|q+O-sJ1G(A;tr>I8yKlY$gW*(8pb^Q>7o=ufMIe`LIajQO)>br&y= zdpEntVA-r%GX`OQ8bZ8RX=}BJm^fMiz-j~j{$&&CDh~oHh?}>%FOP?8#22hsXVNkt zzhpdj<`kdU!sY^CL)%J?*U1B2&Xwcxylj+ZFt24Kx6BQ|KODyLWil!y?^%<<$-N+|niiw&>#eWwGIE~T(_fDWds7n2(QVWapcjBC0VfxRyN31NDN)WuyL8-GE`nv#s zs<_atL^eR#mKwu<9f)?H?2Wto6`psAbJSRrDPU19NL4tAPZLuwg%qS!^!!QQ!8qGS zINCR!K*d-fa|?-}KNI}4+W+rx#{Xe&`2W8gbMs=f^b!=Z2RuF>Iyh{<3xhrX2hxRG zmw~ { + if (bond.isSideChainConnection) { + sideConnections.push(bond); + } + }); + return sideConnections; + } } diff --git a/packages/ketcher-core/src/domain/entities/DrawingEntitiesManager.ts b/packages/ketcher-core/src/domain/entities/DrawingEntitiesManager.ts index 76032465c1..fc3ef97fe4 100644 --- a/packages/ketcher-core/src/domain/entities/DrawingEntitiesManager.ts +++ b/packages/ketcher-core/src/domain/entities/DrawingEntitiesManager.ts @@ -8,8 +8,6 @@ import { PolymerBond } from 'domain/entities/PolymerBond'; import assert from 'assert'; import { BaseMonomer, - Chem, - Peptide, Phosphate, Pool, RNABase, @@ -46,7 +44,7 @@ import { import { Coordinates, CoreEditor } from 'application/editor/internal'; import { getNextMonomerInChain, - getRnaBaseFromSugar, + getPhosphateFromSugar, isValidNucleoside, isValidNucleotide, } from 'domain/helpers/monomers'; @@ -996,32 +994,6 @@ export class DrawingEntitiesManager { return modifiedPreset; } - private findChainByMonomer( - monomer: BaseMonomer, - monomerChain: BaseMonomer[] = [], - monomersInChainSet: Set = new Set(), - ) { - monomerChain.push(monomer); - monomersInChainSet.add(monomer.id); - for (const attachmentPointName in monomer.attachmentPointsToBonds) { - const polymerBond = monomer.attachmentPointsToBonds[attachmentPointName]; - if (polymerBond) { - const nextMonomer = - monomer === polymerBond.firstMonomer - ? polymerBond.secondMonomer - : polymerBond.firstMonomer; - if (!monomersInChainSet.has(nextMonomer.id)) { - this.findChainByMonomer( - nextMonomer, - monomerChain, - monomersInChainSet, - ); - } - } - } - return monomerChain; - } - private rearrangeChainModelChange(monomer: BaseMonomer, newPosition: Vec2) { monomer.moveAbsolute(newPosition); @@ -1045,7 +1017,6 @@ export class DrawingEntitiesManager { lastPosition: Vec2, canvasWidth: number, rearrangedMonomersSet: Set, - monomersWithSideChain: Array, maxVerticalDistance: number, firstMonomer?: BaseMonomer, ) { @@ -1076,7 +1047,6 @@ export class DrawingEntitiesManager { lastPosition, canvasWidth, rearrangedMonomersSet, - monomersWithSideChain, maxVerticalDistance, ); @@ -1096,7 +1066,6 @@ export class DrawingEntitiesManager { lastPosition: Vec2, canvasWidth: number, rearrangedMonomersSet: Set, - monomersWithSideChain: Array, maxVerticalDistance: number, firstMonomer?: BaseMonomer, ) { @@ -1159,15 +1128,9 @@ export class DrawingEntitiesManager { lastPosition, canvasWidth, rearrangedMonomersSet, - monomersWithSideChain, maxVerticalDistance, ); - this.setRnaBaseSideChainMonomers( - nucleotide.rnaBase, - rearrangedMonomersSet, - monomersWithSideChain, - ); const nextMonomer = getNextMonomerInChain( lastMonomerInNucleotide, firstMonomer, @@ -1190,7 +1153,6 @@ export class DrawingEntitiesManager { lastPosition: Vec2, canvasWidth: number, rearrangedMonomersSet: Set, - monomersWithSideChain: Array, maxVerticalDistance: number, ) { let nextPositionAndDistance; @@ -1212,34 +1174,11 @@ export class DrawingEntitiesManager { maxVerticalDistance, canvasWidth, ); - } else { - monomersWithSideChain.push(nextMonomer); } } return nextPositionAndDistance; } - private setRnaBaseSideChainMonomers( - rnaBase: RNABase, - rearrangedMonomersSet: Set, - monomersWithSideChain: Array, - ) { - for (const attachmentPointName of Object.keys( - rnaBase.attachmentPointsToBonds, - ).reverse()) { - const polymerBond = rnaBase.attachmentPointsToBonds[attachmentPointName]; - const nextMonomer = polymerBond?.getAnotherMonomer(rnaBase); - if ( - !polymerBond || - !nextMonomer || - rearrangedMonomersSet.has(nextMonomer.id) - ) { - continue; - } - monomersWithSideChain.push(nextMonomer); - } - } - private addRnaOperations( command: Command, oldMonomerPosition: Vec2 | undefined, @@ -1269,22 +1208,59 @@ export class DrawingEntitiesManager { if (isSnakeMode) { const rearrangedMonomersSet: Set = new Set(); - const lastPosition = new Vec2({ + let lastPosition = new Vec2({ x: MONOMER_START_X_POSITION, y: MONOMER_START_Y_POSITION, }); - const firstMonomers = this.getFirstMonomersInChains( - [Peptide, Chem, Sugar, Phosphate], - [...this.monomers.values()], - ); + let maxVerticalDistance = 0; + const chainsCollection = ChainsCollection.fromMonomers([ + ...this.monomers.values(), + ]); + chainsCollection.rearrange(); + + chainsCollection.chains.forEach((chain) => { + chain.forEachNode(({ node }) => { + if (rearrangedMonomersSet.has(node.monomer.id)) { + return; + } - const result = this.reArrangeMonomers( - canvasWidth, - firstMonomers, - rearrangedMonomersSet, - lastPosition, - ); - command.merge(result.command); + if (node instanceof Nucleoside || node instanceof Nucleotide) { + const rearrangeResult = this.reArrangeRnaChain( + { + sugar: node.sugar, + phosphate: + node instanceof Nucleotide + ? node.phosphate + : getPhosphateFromSugar(node.sugar), + rnaBase: node.rnaBase, + baseMonomer: node.firstMonomerInNode, + }, + lastPosition, + canvasWidth, + rearrangedMonomersSet, + maxVerticalDistance, + ); + lastPosition = rearrangeResult.lastPosition; + maxVerticalDistance = rearrangeResult.maxVerticalDistance; + command.merge(rearrangeResult.command); + } else { + node.monomers.forEach((monomer) => { + const rearrangeResult = this.reArrangeChain( + monomer, + lastPosition, + canvasWidth, + rearrangedMonomersSet, + maxVerticalDistance, + ); + lastPosition = rearrangeResult.lastPosition; + maxVerticalDistance = rearrangeResult.maxVerticalDistance; + command.merge(rearrangeResult.command); + }); + } + }); + lastPosition = getFirstPosition(maxVerticalDistance, lastPosition); + maxVerticalDistance = 0; + }); } if (needRedrawBonds) { command.merge(this.redrawBonds()); @@ -1327,129 +1303,6 @@ export class DrawingEntitiesManager { return command; } - // DEPRECATED - // TODO refactor to use ChainsCollection in snake layout and monomers enumeration - public getFirstMonomersInChains( - MonomerTypes: Array< - typeof Peptide | typeof Chem | typeof Phosphate | typeof Sugar - >, - currentMonomers: BaseMonomer[], - ) { - const monomersList = currentMonomers.filter((monomer) => - MonomerTypes.some((MonomerType) => monomer instanceof MonomerType), - ); - const firstMonomersInChains = monomersList.filter((monomer) => { - const polymerBond = monomer.getBondByAttachmentPoint( - AttachmentPointName.R2, - ); - - const isFirstMonomerWithR2R1connection = - (!monomer.attachmentPointsToBonds.R1 || - monomer.attachmentPointsToBonds.R1.isSideChainConnection) && - polymerBond?.isBackBoneChainConnection; - - const isSingleMonomerOrNucleoside = - !monomer.attachmentPointsToBonds.R1 && - !monomer.attachmentPointsToBonds.R2; - - return isFirstMonomerWithR2R1connection || isSingleMonomerOrNucleoside; - }); - - const [_, cycledChains] = - ChainsCollection.getFirstMonomersInChains(monomersList); - - firstMonomersInChains.push(...cycledChains); - - firstMonomersInChains.sort((monomer1, monomer2) => { - if ( - monomer2.position.x + monomer2.position.y > - monomer1.position.x + monomer1.position.y - ) { - return -1; - } else { - return 1; - } - }); - - return firstMonomersInChains; - } - - public reArrangeChainInRecursive( - _monomer: BaseMonomer, - _lastPosition: Vec2, - canvasWidth: number, - rearrangedMonomersSet: Set, - monomersWithSideChain: Array, - _maxVerticalDistance: number, - ) { - const firstMonomer = _monomer; - const command = new Command(); - const stack = [ - { - monomer: _monomer, - lastPosition: _lastPosition, - maxVerticalDistance: _maxVerticalDistance, - }, - ]; - let lastRearrangeResult = { - lastPosition: _lastPosition, - maxVerticalDistance: _maxVerticalDistance, - }; - while (stack.length > 0) { - const stackItem = stack.pop(); - assert(stackItem); - const { lastPosition, maxVerticalDistance, monomer } = stackItem; - let rearrangeMethod; - let entityToRearrange; - - if (monomer instanceof Sugar || monomer instanceof Phosphate) { - const nucleotideOrNucleoside = - getNucleotideOrNucleoSideFromFirstMonomer(monomer); - if (nucleotideOrNucleoside) { - rearrangeMethod = this.reArrangeRnaChain; - entityToRearrange = nucleotideOrNucleoside; - } else { - rearrangeMethod = this.reArrangeChain; - entityToRearrange = monomer; - } - } else { - rearrangeMethod = this.reArrangeChain; - entityToRearrange = monomer; - } - - const rearrangeResult = rearrangeMethod.call( - this, - entityToRearrange, - lastPosition, - canvasWidth, - rearrangedMonomersSet, - monomersWithSideChain, - maxVerticalDistance, - firstMonomer, - ); - - command.merge(rearrangeResult.command); - - if (rearrangeResult?.lastPosition) { - lastRearrangeResult = rearrangeResult; - } - - if (rearrangeResult?.nextMonomer) { - stack.push({ - monomer: rearrangeResult.nextMonomer, - lastPosition: rearrangeResult.lastPosition, - maxVerticalDistance: rearrangeResult.maxVerticalDistance, - }); - } - } - - return { - command, - lastPosition: lastRearrangeResult.lastPosition, - maxVerticalDistance: lastRearrangeResult.maxVerticalDistance, - }; - } - public getNextPositionAndDistance( lastPosition: Vec2, width: number, @@ -1480,17 +1333,6 @@ export class DrawingEntitiesManager { }; } - private isPartOfR2R1Chain(monomer: BaseMonomer) { - const R1Bond = monomer.attachmentPointsToBonds.R1; - const R2Bond = monomer.attachmentPointsToBonds.R2; - return ( - R1Bond?.getAnotherMonomer(monomer)?.getAttachmentPointByBond(R1Bond) === - 'R2' || - R2Bond?.getAnotherMonomer(monomer)?.getAttachmentPointByBond(R2Bond) === - 'R1' - ); - } - public isNucleosideAndPhosphateConnectedAsNucleotide( nucleoside: Nucleoside, phosphate: Phosphate, @@ -1506,102 +1348,6 @@ export class DrawingEntitiesManager { ); } - private getFirstMonomerInR2R1Chain(monomer: BaseMonomer) { - const R1Bond = monomer.attachmentPointsToBonds.R1; - return R1Bond && - R1Bond.getAnotherMonomer(monomer)?.getAttachmentPointByBond(R1Bond) === - 'R2' - ? this.getFirstMonomerInR2R1Chain( - R1Bond.getAnotherMonomer(monomer) as BaseMonomer, - ) - : monomer; - } - - public reArrangeMonomers( - canvasWidth: number, - firstMonomers: BaseMonomer[], - rearrangedMonomersSet: Set, - lastPosition: Vec2, - ) { - const command = new Command(); - firstMonomers.forEach((monomer) => { - if (rearrangedMonomersSet.has(monomer.id)) { - return; - } - const monomersWithSideChain: Array = []; - const rearrangeResult = this.reArrangeChainInRecursive( - monomer, - lastPosition, - canvasWidth, - rearrangedMonomersSet, - monomersWithSideChain, - 0, - ); - command.merge(rearrangeResult.command); - lastPosition = rearrangeResult.lastPosition; - // need to calculate the vertical distance before the next row gets to display - // because the height of Rna and peptide are different - lastPosition = getFirstPosition( - rearrangeResult.maxVerticalDistance, - lastPosition, - ); - if (monomersWithSideChain.length > 0) { - monomersWithSideChain.reverse().forEach((monomerWithSideChain) => { - const currentMonomerChain: BaseMonomer[] = this.findChainByMonomer( - monomerWithSideChain, - undefined, - new Set([...rearrangedMonomersSet]), - ); - let firstMonomers = this.getFirstMonomersInChains( - [Peptide, Chem, Sugar, Phosphate], - currentMonomerChain, - ); - if (rearrangedMonomersSet.has(monomerWithSideChain.id)) { - return; - } - if (!firstMonomers.length) { - firstMonomers = [monomerWithSideChain]; - } else if (this.isPartOfR2R1Chain(monomerWithSideChain)) { - const firstMonomerInR2R1Chain = - this.getFirstMonomerInR2R1Chain(monomerWithSideChain); - firstMonomers = [firstMonomerInR2R1Chain]; - } else { - const oldMonomerPosition = monomerWithSideChain.position; - const operation = new MonomerMoveOperation( - this.rearrangeChainModelChange.bind( - this, - monomerWithSideChain, - Coordinates.canvasToModel(lastPosition), - ), - this.rearrangeChainModelChange.bind( - this, - monomerWithSideChain, - oldMonomerPosition, - ), - ); - rearrangedMonomersSet.add(monomerWithSideChain.id); - command.addOperation(operation); - const height = - (monomerWithSideChain.renderer?.monomerSize?.height ?? 0) + - VERTICAL_DISTANCE_FROM_MONOMER; - lastPosition = getFirstPosition(height, lastPosition); - } - - const rearrangeResult = this.reArrangeMonomers( - canvasWidth, - firstMonomers, - rearrangedMonomersSet, - lastPosition, - ); - command.merge(rearrangeResult.command); - - lastPosition = rearrangeResult.lastPosition; - }); - } - }); - return { command, lastPosition }; - } - public setMicromoleculesHiddenEntities(struct: Struct) { struct.mergeInto(this.micromoleculesHiddenEntities); this.micromoleculesHiddenEntities.atoms = new Pool(); @@ -1887,51 +1633,3 @@ export class DrawingEntitiesManager { function getFirstPosition(height: number, lastPosition: Vec2) { return new Vec2(MONOMER_START_X_POSITION, lastPosition.y + height); } - -function getNucleotideOrNucleoSideFromFirstMonomer( - monomer: BaseMonomer, -): NucleotideOrNucleoside | undefined { - if (monomer instanceof Sugar) { - const nextMonomer = getNextMonomerInChain(monomer); - const rnaBaseMonomer = getRnaBaseFromSugar(monomer); - const isNucleoside = - !(nextMonomer instanceof Phosphate) && rnaBaseMonomer instanceof RNABase; - const isNucleotide = - nextMonomer && - nextMonomer instanceof Phosphate && - rnaBaseMonomer instanceof RNABase; - if (isNucleotide) { - return { - sugar: monomer, - phosphate: nextMonomer, - rnaBase: rnaBaseMonomer, - baseMonomer: monomer, - }; - } - if (isNucleoside) { - return { - sugar: monomer, - rnaBase: rnaBaseMonomer, - baseMonomer: monomer, - }; - } - } - if (monomer instanceof Phosphate) { - const r1PolymerBond = monomer.attachmentPointsToBonds.R1; - const nextMonomer = r1PolymerBond?.getAnotherMonomer(monomer); - const rnaBaseMonomer = getRnaBaseFromSugar(nextMonomer); - const isNucleotide = - nextMonomer && - nextMonomer instanceof Sugar && - rnaBaseMonomer instanceof RNABase; - if (isNucleotide) { - return { - sugar: nextMonomer, - phosphate: monomer, - rnaBase: rnaBaseMonomer, - baseMonomer: monomer, - }; - } - } - return undefined; -} diff --git a/packages/ketcher-core/src/domain/entities/RNABase.ts b/packages/ketcher-core/src/domain/entities/RNABase.ts index 70776a778d..83a807ce24 100644 --- a/packages/ketcher-core/src/domain/entities/RNABase.ts +++ b/packages/ketcher-core/src/domain/entities/RNABase.ts @@ -1,5 +1,8 @@ import { BaseMonomer } from 'domain/entities/BaseMonomer'; import { ChemSubChain } from 'domain/entities/monomer-chains/ChemSubChain'; +import { PolymerBond } from 'domain/entities/PolymerBond'; +import { AttachmentPointName } from 'domain/types'; +import { getSugarFromRnaBase } from 'domain/helpers/monomers'; export class RNABase extends BaseMonomer { public getValidSourcePoint() { @@ -19,4 +22,18 @@ export class RNABase extends BaseMonomer { public get SubChainConstructor() { return ChemSubChain; } + + public override get sideConnections() { + const sideConnections: PolymerBond[] = []; + this.forEachBond((polymerBond, attachmentPointName) => { + if ( + attachmentPointName !== AttachmentPointName.R1 || + !getSugarFromRnaBase(this) + ) { + sideConnections.push(polymerBond); + } + }); + + return sideConnections; + } } diff --git a/packages/ketcher-core/src/domain/entities/monomer-chains/Chain.ts b/packages/ketcher-core/src/domain/entities/monomer-chains/Chain.ts index 22206e0117..5cde5140a1 100644 --- a/packages/ketcher-core/src/domain/entities/monomer-chains/Chain.ts +++ b/packages/ketcher-core/src/domain/entities/monomer-chains/Chain.ts @@ -144,7 +144,15 @@ export class Chain { ); } - public forEachNode(callback: ({ node, subChain }) => void) { + public forEachNode( + callback: ({ + node, + subChain, + }: { + node: SubChainNode; + subChain: BaseSubChain; + }) => void, + ) { this.subChains.forEach((subChain) => { subChain.nodes.forEach((node) => { callback({ node, subChain }); diff --git a/packages/ketcher-core/src/domain/entities/monomer-chains/ChainsCollection.ts b/packages/ketcher-core/src/domain/entities/monomer-chains/ChainsCollection.ts index 545211f6e6..91eb166233 100644 --- a/packages/ketcher-core/src/domain/entities/monomer-chains/ChainsCollection.ts +++ b/packages/ketcher-core/src/domain/entities/monomer-chains/ChainsCollection.ts @@ -11,17 +11,35 @@ import { import { getNextMonomerInChain, getRnaBaseFromSugar, + getSugarFromRnaBase, } from 'domain/helpers/monomers'; export class ChainsCollection { public chains: Chain[] = []; + private get monomerToChain() { + const monomerToChain = new Map(); + + this.chains.forEach((chain) => { + chain.forEachNode(({ node }) => { + node.monomers.forEach((monomer) => { + monomerToChain.set(monomer, chain); + }); + }); + }); + + return monomerToChain; + } + public rearrange() { this.chains.sort((chain1, chain2) => { + // The factor is used to reduce the influence of the X coordinate on the sorting + // to make the sorting more oriented to Y coordinate + const X_COORDINATE_REDUCTION_FACTOR = 0.01; if ( - chain2.firstNode?.monomer.position.x + + chain2.firstNode?.monomer.position.x * X_COORDINATE_REDUCTION_FACTOR + chain2.firstNode?.monomer.position.y > - chain1.firstNode?.monomer.position.x + + chain1.firstNode?.monomer.position.x * X_COORDINATE_REDUCTION_FACTOR + chain1.firstNode?.monomer.position.y ) { return -1; @@ -29,6 +47,29 @@ export class ChainsCollection { return 1; } }); + + const reorderedChains = new Set(); + const monomerToChain = this.monomerToChain; + this.chains.forEach((chain) => { + reorderedChains.add(chain); + + chain.forEachNode(({ node }) => { + node.monomers.forEach((monomer) => { + const sideConnections = monomer.sideConnections; + if (sideConnections.length) { + sideConnections.forEach((sideConnection) => { + const anotherMonomer = sideConnection.getAnotherMonomer(monomer); + const anotherChain = + anotherMonomer && monomerToChain.get(anotherMonomer); + if (anotherChain && !reorderedChains.has(anotherChain)) { + reorderedChains.add(anotherChain); + } + }); + } + }); + }); + }); + this.chains = [...reorderedChains.values()]; } public add(chain: Chain) { @@ -100,16 +141,15 @@ export class ChainsCollection { monomer instanceof RNABase && R1ConnectedMonomer instanceof Sugar && getRnaBaseFromSugar(R1ConnectedMonomer) === monomer; - const isSugarConnectedToR2RnaBase = - monomer instanceof Sugar && + const isMonomerConnectedToR2RnaBase = R1ConnectedMonomer instanceof RNABase && - getRnaBaseFromSugar(monomer) && + getSugarFromRnaBase(R1ConnectedMonomer) && R1ConnectedMonomer.attachmentPointsToBonds.R2?.getAnotherMonomer( R1ConnectedMonomer, ) === monomer; return ( - (isFirstMonomerWithR2R1connection || isSugarConnectedToR2RnaBase) && + (isFirstMonomerWithR2R1connection || isMonomerConnectedToR2RnaBase) && !isRnaBaseConnectedToSugar ); }); From 3c81d82398dffb25482ccb5ceade9045549bb9ab Mon Sep 17 00:00:00 2001 From: Roman Rodionov Date: Wed, 15 May 2024 15:30:05 +0200 Subject: [PATCH 2/3] - fixed screenshot --- ...with-rectangular-tool-2-chromium-linux.png | Bin 21787 -> 21805 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/ketcher-autotests/tests/Macromolecule-editor/Copy-And-Paste/sequence-mode-copy-paste.spec.ts-snapshots/Sequence-mode-copy-paste-for-view-mode-Copy-paste-selection-with-rectangular-tool-2-chromium-linux.png 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...g-them-multiple-times-5-chromium-linux.png | Bin 15583 -> 15470 bytes ...g-them-multiple-times-1-chromium-linux.png | Bin 15598 -> 15447 bytes ...g-them-multiple-times-3-chromium-linux.png | Bin 15598 -> 15447 bytes ...g-them-multiple-times-2-chromium-linux.png | Bin 15591 -> 15447 bytes ...e-R2-attachment-point-1-chromium-linux.png | Bin 6060 -> 8066 bytes ...-between-CHEM-and-RNA-1-chromium-linux.png | Bin 14874 -> 14874 bytes ...between-Sugar-and-RNA-1-chromium-linux.png | Bin 15437 -> 15428 bytes 8 files changed, 0 insertions(+), 0 deletions(-) diff --git a/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/connection-rules-common.spec.ts-snapshots/Common-connection-rules-Check-that-attachmen-5d4d9-of-monomers-when-hovering-them-multiple-times-4-chromium-linux.png 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