From 371321b3f3f3278951824d51e49e34b737978360 Mon Sep 17 00:00:00 2001 From: Roman Rodionov Date: Wed, 18 Sep 2024 11:28:52 +0200 Subject: [PATCH] #5490 - Update indigo to 1.24.0-rc.2 in browser module (#5523) - also updated ketcher to 2.25.0-rc.2 - fixed monomerFactory to rely on MonomerClass field - fixed screenshots --- .../import-saving-helm.spec.ts | 1 + ...nship-of-the-monomers-1-chromium-linux.png | Bin 5230 -> 4507 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 5227 -> 4508 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 5964 -> 5123 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 6411 -> 5645 bytes ...at-element-is-unknown-1-chromium-linux.png | Bin 5964 -> 5184 bytes ...at-element-is-unknown-1-chromium-linux.png | Bin 6411 -> 5645 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 5230 -> 4507 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 5227 -> 4508 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 5973 -> 5256 bytes ...nship-of-the-monomers-1-chromium-linux.png | Bin 6420 -> 5648 bytes ...he-element-is-unknown-1-chromium-linux.png | Bin 5230 -> 4507 bytes ...he-element-is-unknown-1-chromium-linux.png | Bin 5227 -> 4508 bytes ...he-element-is-unknown-1-chromium-linux.png | Bin 5973 -> 5249 bytes ...he-element-is-unknown-1-chromium-linux.png | Bin 6420 -> 5645 bytes ...ine-Extended-SMILES-P-1-chromium-linux.png | Bin 5162 -> 4451 bytes ...ine-Extended-SMILES-R-1-chromium-linux.png | Bin 45895 -> 4457 bytes ...ine-Extended-SMILES-P-1-chromium-linux.png | Bin 5665 -> 4953 bytes ...e-Extended-SMILES-RAP-1-chromium-linux.png | Bin 46297 -> 4959 bytes ...out-attachment-points-1-chromium-linux.png | Bin 4697 -> 4007 bytes ...ine-Extended-SMILES-L-1-chromium-linux.png | Bin 4697 -> 4007 bytes ...out-attachment-points-1-chromium-linux.png | Bin 4697 -> 3705 bytes ...-Extended-SMILES-A6OH-1-chromium-linux.png | Bin 4697 -> 3705 bytes ...tended-Smiles-A-C-D-L-1-chromium-linux.png | Bin 5420 -> 5323 bytes ...les-R-A-P-R-C-P-R-G-P-1-chromium-linux.png | Bin 55997 -> 50715 bytes ...ater-than-100-PEPTIDE-1-chromium-linux.png | Bin 4378 -> 4507 bytes ...out-attachment-points-1-chromium-linux.png | Bin 40365 -> 38513 bytes ...out-attachment-points-1-chromium-linux.png | Bin 48695 -> 42724 bytes ...out-attachment-points-1-chromium-linux.png | Bin 44031 -> 38513 bytes ...e-during-modification-1-chromium-linux.png | Bin 20921 -> 20895 bytes ...tide-conj-example-mol-1-chromium-linux.png | Bin 21181 -> 18781 bytes ...deSS-conj-example-mol-1-chromium-linux.png | Bin 21427 -> 19028 bytes ...-mod-base-example-mol-1-chromium-linux.png | Bin 14642 -> 13092 bytes ...with-modyfied-monomer-2-chromium-linux.png | Bin 14847 -> 13030 bytes ...with-modyfied-monomer-2-chromium-linux.png | Bin 18754 -> 17111 bytes package-lock.json | 16 ++-- packages/ketcher-core/__tests__/mock-data.ts | 2 + packages/ketcher-core/package.json | 2 +- .../operations/monomer/monomerFactory.ts | 78 +++++++++++------- .../src/domain/constants/monomers.ts | 1 + packages/ketcher-macromolecules/package.json | 2 +- .../src/testMockData/monomerPresets.ts | 8 ++ packages/ketcher-react/package.json | 2 +- packages/ketcher-standalone/package.json | 4 +- 44 files changed, 71 insertions(+), 45 deletions(-) diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-helm.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-helm.spec.ts index a6c4478463..1ec9330d77 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-helm.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-helm.spec.ts @@ -397,6 +397,7 @@ const correctHELMStrings: IHELMString[] = [ 'RNA1{[O1[C@@H]%91[C@H](O)[C@H](O%92)[C@H]1CO%93.[*:3]%91.[*:1]%93.[*:2]%92 |$;;;;;;;;;_R3;_R1;_R2$|](A)P}$$$$V2.0', shouldFail: true, issueNumber: 'https://github.com/epam/Indigo/issues/2339', + pageReloadNeeded: true, 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"integrity": "sha512-agEuOfBZ8O7ixJ9zyPgretWAFMp+KiI0mhySUZzG6EN9017I5kqHvXf6QhFU3bJ+gv0ZfjY2O+xoJUK9yOp12g==" + "version": "1.24.0-rc.2", + "resolved": "https://registry.npmjs.org/indigo-ketcher/-/indigo-ketcher-1.24.0-rc.2.tgz", + "integrity": "sha512-/mnK7hP9t5onYASJ31xwaM5+FNWakvtgq61lTIvfvSVCBVXHs3C0JbH74KR74E+4f1kzJKN/I0ZSCkgPeUJP2Q==" }, "node_modules/inflight": { "version": "1.0.6", @@ -31974,7 +31974,7 @@ } }, "packages/ketcher-core": { - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", @@ -32100,7 +32100,7 @@ "dev": true }, "packages/ketcher-macromolecules": { - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", @@ -33529,7 +33529,7 @@ } }, "packages/ketcher-react": { - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", @@ -35264,11 +35264,11 @@ } }, "packages/ketcher-standalone": { - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", - "indigo-ketcher": "1.24.0-rc.1", + "indigo-ketcher": "1.24.0-rc.2", "ketcher-core": "*" }, "devDependencies": { diff --git a/packages/ketcher-core/__tests__/mock-data.ts b/packages/ketcher-core/__tests__/mock-data.ts index 7f7b545e43..14be0d0aed 100644 --- a/packages/ketcher-core/__tests__/mock-data.ts +++ b/packages/ketcher-core/__tests__/mock-data.ts @@ -13,6 +13,7 @@ import { Peptide } from 'domain/entities/Peptide'; import { PolymerBond } from 'domain/entities/PolymerBond'; import { MonomerItemType } from 'domain/types'; import { mockFn } from 'jest-mock-extended'; +import { KetMonomerClass } from 'application/formatters'; const mockAtoms = [ { @@ -757,6 +758,7 @@ export const peptideMonomerItem: MonomerItemType = { MonomerCode: '', MonomerName: '', MonomerType: 'PEPTIDE', + MonomerClass: KetMonomerClass.AminoAcid, Name: '', MonomerNaturalAnalogCode: 'A', }, diff --git a/packages/ketcher-core/package.json b/packages/ketcher-core/package.json index 378501f54f..c479907f30 100644 --- a/packages/ketcher-core/package.json +++ b/packages/ketcher-core/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-core", - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", diff --git a/packages/ketcher-core/src/application/editor/operations/monomer/monomerFactory.ts b/packages/ketcher-core/src/application/editor/operations/monomer/monomerFactory.ts index a49c94cdf0..de3aa4a06c 100644 --- a/packages/ketcher-core/src/application/editor/operations/monomer/monomerFactory.ts +++ b/packages/ketcher-core/src/application/editor/operations/monomer/monomerFactory.ts @@ -1,27 +1,31 @@ import { - PeptideRenderer, - ChemRenderer, + AmbiguousMonomerRenderer, BaseMonomerRenderer, + ChemRenderer, + PeptideRenderer, + PhosphateRenderer, RNABaseRenderer, SugarRenderer, - PhosphateRenderer, UnresolvedMonomerRenderer, UnsplitNucleotideRenderer, - AmbiguousMonomerRenderer, } from 'application/render/renderers'; import { MonomerOrAmbiguousType } from 'domain/types'; import { - Peptide, + AmbiguousMonomer, Chem, - Sugar, + Peptide, Phosphate, RNABase, + Sugar, UnresolvedMonomer, UnsplitNucleotide, - AmbiguousMonomer, } from 'domain/entities'; import { KetMonomerClass } from 'application/formatters/types/ket'; import { isAmbiguousMonomerLibraryItem } from 'domain/helpers/monomers'; +import { + rnaDnaNaturalAnalogues, + unknownNaturalAnalogues, +} from 'domain/constants/monomers'; type DerivedClass = new (...args: unknown[]) => T; export const MONOMER_CONST = { @@ -65,39 +69,49 @@ export const monomerFactory = ( MonomerRenderer = UnresolvedMonomerRenderer; ketMonomerClass = KetMonomerClass.CHEM; } else if ( - monomer.props.MonomerType === MONOMER_CONST.CHEM || - (monomer.props.MonomerType === MONOMER_CONST.RNA && - (monomer.props.MonomerClass === MONOMER_CONST.MODDNA || - monomer.props.MonomerClass === MONOMER_CONST.DNA)) - ) { - Monomer = Chem; - MonomerRenderer = ChemRenderer; - ketMonomerClass = KetMonomerClass.CHEM; - } else if ( - monomer.props.MonomerClass === MONOMER_CONST.RNA || - monomer.props.MonomerClass === MONOMER_CONST.DNA + monomer.props.MonomerClass === KetMonomerClass.RNA || + monomer.props.MonomerClass === KetMonomerClass.DNA ) { Monomer = UnsplitNucleotide; MonomerRenderer = UnsplitNucleotideRenderer; ketMonomerClass = KetMonomerClass.RNA; - } else if (monomer.props.MonomerType === MONOMER_CONST.PEPTIDE) { + } else if ( + monomer.props.MonomerClass === KetMonomerClass.AminoAcid || + monomer.props.MonomerType === MONOMER_CONST.PEPTIDE + ) { Monomer = Peptide; MonomerRenderer = PeptideRenderer; ketMonomerClass = KetMonomerClass.AminoAcid; + } else if ( + monomer.props.MonomerClass === KetMonomerClass.Sugar || + (monomer.props.MonomerType === MONOMER_CONST.RNA && + monomer.props.MonomerNaturalAnalogCode === MONOMER_CONST.R) + ) { + Monomer = Sugar; + MonomerRenderer = SugarRenderer; + ketMonomerClass = KetMonomerClass.Sugar; + } else if ( + monomer.props.MonomerClass === KetMonomerClass.Phosphate || + (monomer.props.MonomerType === MONOMER_CONST.RNA && + monomer.props.MonomerNaturalAnalogCode === MONOMER_CONST.P) + ) { + Monomer = Phosphate; + MonomerRenderer = PhosphateRenderer; + ketMonomerClass = KetMonomerClass.Phosphate; + } else if ( + monomer.props.MonomerClass === KetMonomerClass.Base || + (monomer.props.MonomerType === MONOMER_CONST.RNA && + [...rnaDnaNaturalAnalogues, ...unknownNaturalAnalogues].includes( + monomer.props.MonomerNaturalAnalogCode, + )) + ) { + Monomer = RNABase; + MonomerRenderer = RNABaseRenderer; + ketMonomerClass = KetMonomerClass.Base; } else { - if (monomer.props.MonomerNaturalAnalogCode === MONOMER_CONST.R) { - Monomer = Sugar; - MonomerRenderer = SugarRenderer; - ketMonomerClass = KetMonomerClass.Sugar; - } else if (monomer.props.MonomerNaturalAnalogCode === MONOMER_CONST.P) { - Monomer = Phosphate; - MonomerRenderer = PhosphateRenderer; - ketMonomerClass = KetMonomerClass.Phosphate; - } else { - Monomer = RNABase; - MonomerRenderer = RNABaseRenderer; - ketMonomerClass = KetMonomerClass.Base; - } + Monomer = Chem; + MonomerRenderer = ChemRenderer; + ketMonomerClass = KetMonomerClass.CHEM; } return [Monomer, MonomerRenderer, ketMonomerClass]; diff --git a/packages/ketcher-core/src/domain/constants/monomers.ts b/packages/ketcher-core/src/domain/constants/monomers.ts index 33efaa2156..53733f04e7 100644 --- a/packages/ketcher-core/src/domain/constants/monomers.ts +++ b/packages/ketcher-core/src/domain/constants/monomers.ts @@ -15,6 +15,7 @@ export enum RNA_DNA_NON_MODIFIED_PART { } export const rnaDnaNaturalAnalogues = ['A', 'T', 'G', 'C', 'U']; +export const unknownNaturalAnalogues = ['.', 'X']; export const peptideNaturalAnalogues = [ 'A', 'C', diff --git a/packages/ketcher-macromolecules/package.json b/packages/ketcher-macromolecules/package.json index 85c587118b..cf92975652 100644 --- a/packages/ketcher-macromolecules/package.json +++ b/packages/ketcher-macromolecules/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-macromolecules", - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", diff --git a/packages/ketcher-macromolecules/src/testMockData/monomerPresets.ts b/packages/ketcher-macromolecules/src/testMockData/monomerPresets.ts index ba7cd86855..8bd275c5af 100644 --- a/packages/ketcher-macromolecules/src/testMockData/monomerPresets.ts +++ b/packages/ketcher-macromolecules/src/testMockData/monomerPresets.ts @@ -1,6 +1,7 @@ import { AttachmentPointName, KetConnectionType, + KetMonomerClass, KetMonomerGroupTemplateClass, KetTemplateType, MonomerItemType, @@ -278,6 +279,7 @@ const phosphate = { Name: 'Phosphate', MonomerNaturalAnalogCode: 'P', MonomerType: '', + MonomerClass: KetMonomerClass.Phosphate, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', @@ -291,6 +293,7 @@ const ribose = { Name: 'Ribose', MonomerNaturalAnalogCode: 'R', MonomerType: '', + MonomerClass: KetMonomerClass.Sugar, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', @@ -304,6 +307,7 @@ const thymine = { Name: 'Thymine', MonomerNaturalAnalogCode: 'T', MonomerType: '', + MonomerClass: KetMonomerClass.Base, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', @@ -317,6 +321,7 @@ const cytosine = { Name: 'Cytosine', MonomerNaturalAnalogCode: 'C', MonomerType: '', + MonomerClass: KetMonomerClass.Base, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', @@ -330,6 +335,7 @@ const uracil = { Name: 'Uracil', MonomerNaturalAnalogCode: 'U', MonomerType: '', + MonomerClass: KetMonomerClass.Base, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', @@ -343,6 +349,7 @@ const adenine = { Name: 'Adenine', MonomerNaturalAnalogCode: 'A', MonomerType: '', + MonomerClass: KetMonomerClass.Base, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', @@ -356,6 +363,7 @@ const guanine = { Name: 'Guanine', MonomerNaturalAnalogCode: 'G', MonomerType: '', + MonomerClass: KetMonomerClass.Base, BranchMonomer: '', MonomerCaps: {}, MonomerCode: '', diff --git a/packages/ketcher-react/package.json b/packages/ketcher-react/package.json index af152e86ea..9ba9e98e03 100644 --- a/packages/ketcher-react/package.json +++ b/packages/ketcher-react/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-react", - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", diff --git a/packages/ketcher-standalone/package.json b/packages/ketcher-standalone/package.json index 7eb9ba89c6..5d213d7aae 100644 --- a/packages/ketcher-standalone/package.json +++ b/packages/ketcher-standalone/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-standalone", - "version": "2.25.0-rc.1", + "version": "2.25.0-rc.2", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", @@ -42,7 +42,7 @@ }, "dependencies": { "@babel/runtime": "^7.17.9", - "indigo-ketcher": "1.24.0-rc.1", + "indigo-ketcher": "1.24.0-rc.2", "ketcher-core": "*" }, "devDependencies": {