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OCL sketcher, Ketcher: using constants when setting explicit mol type #3823

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OCL sketcher, Ketcher: using constants when setting explicit mol type #3823

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2 changes: 1 addition & 1 deletion packages/Chem/package.json
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@
"@types/pako": "^2.0.3",
"@webgpu/types": "^0.1.40",
"cash-dom": "^8.1.5",
"datagrok-api": "^1.27.2",
"datagrok-api": "../../js-api",
"dayjs": "^1.11.13",
"file-loader": "^6.2.0",
"js-yaml": "^4.1.1",
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17 changes: 9 additions & 8 deletions packages/Chem/src/open-chem/ocl-sketcher.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -60,48 +60,49 @@ export class OpenChemLibSketcher extends grok.chem.SketcherBase {
}

get smiles() {
if (this.explicitMol?.notation === 'smiles')
if (this.explicitMol?.notation === DG.chem.Notation.Smiles)
return this.explicitMol.value;
return this._sketcher ? this._sketcher.getSmiles() : '';
}

set smiles(s) {
this.explicitMol = {notation: 'smiles', value: s};
this.explicitMol = {notation: DG.chem.Notation.Smiles, value: s};
this.importing = true;
this._sketcher?.setSmiles(s);
}

get molFile() {
if (this.explicitMol?.notation === 'molblock')
if (this.explicitMol?.notation === DG.chem.Notation.MolBlock)
return this.explicitMol.value;
return this._sketcher ? this._sketcher.getMolFile() : '';
}

set molFile(s) {
this.explicitMol = {notation: 'molblock', value: s};
this.explicitMol = {notation: DG.chem.Notation.MolBlock, value: s};
this.importing = true;
this._sketcher?.setMolFile(s);
}

get molV3000() {
if (this.explicitMol?.notation === 'molblockV3000')
if (this.explicitMol?.notation === DG.chem.Notation.V3KMolBlock)
return this.explicitMol.value;
return this._sketcher ? this._sketcher.getMolFileV3() : '';
}

set molV3000(s) {
this.explicitMol = {notation: 'molblockV3000', value: s};
this.explicitMol = {notation: DG.chem.Notation.V3KMolBlock, value: s};
this.importing = true;
this._sketcher?.setMolFile(s);
}

async getSmarts(): Promise<string> {
if (this.explicitMol?.notation === DG.chem.Notation.Smarts)
return this.explicitMol.value;
return PackageFunctions.convertMolNotation(this.molFile, DG.chem.Notation.MolBlock, DG.chem.Notation.Smarts);
}

set smarts(s: string) {
//@ts-ignore
this.explicitMol = {notation: 'smarts', value: s};
this.explicitMol = {notation: DG.chem.Notation.Smarts, value: s};
this.importing = true;
this.convertAndSetSmarts(s);
}
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2 changes: 1 addition & 1 deletion packages/KetcherSketcher/package.json
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@
"dependencies": {
"@datagrok-libraries/utils": "^4.6.5",
"@types/react-dom": "^18.2.0",
"datagrok-api": "^1.27.0",
"datagrok-api": "../../js-api",
"file-loader": "^6.2.0",
"ketcher-core": "^3.12.0",
"ketcher-react": "^3.12.0",
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17 changes: 8 additions & 9 deletions packages/KetcherSketcher/src/ketcher.tsx
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Expand Up @@ -12,7 +12,7 @@ import 'ketcher-react/dist/index.css';
import '../css/editor.css';
import {KETCHER_MOLV2000, KETCHER_MOLV3000} from './constants';

type NotationKey = 'smiles' | 'molblock' | 'molblockV3000' | 'smarts';
type NotationKey = DG.chem.Notation.Smiles | DG.chem.Notation.MolBlock | DG.chem.Notation.V3KMolBlock | DG.chem.Notation.Smarts;

export class KetcherSketcher extends grok.chem.SketcherBase {
_smiles: string | null = null;
Expand Down Expand Up @@ -141,7 +141,7 @@ export class KetcherSketcher extends grok.chem.SketcherBase {
}

get smiles() {
if (this.explicitMol?.notation === 'smiles')
if (this.explicitMol?.notation === DG.chem.Notation.Smiles)
return this.explicitMol.value;
if (this._smiles !== null)
return this._smiles;
Expand All @@ -162,11 +162,11 @@ export class KetcherSketcher extends grok.chem.SketcherBase {
this._molV3000 = null;
this._smarts = null;
this.importedMoleculesCounter++;
this._setNotation('smiles', smiles);
this._setNotation(DG.chem.Notation.Smiles, smiles);
}

get molFile() {
if (this.explicitMol?.notation === 'molblock')
if (this.explicitMol?.notation === DG.chem.Notation.MolBlock)
return this.explicitMol.value;
if (this._molV2000 !== null)
return this._molV2000;
Expand All @@ -185,11 +185,11 @@ export class KetcherSketcher extends grok.chem.SketcherBase {
this._molV3000 = null;
this._smarts = null;
this.importedMoleculesCounter++;
this._setNotation('molblock', molfile);
this._setNotation(DG.chem.Notation.MolBlock, molfile);
}

get molV3000() {
if (this.explicitMol?.notation === 'molblockV3000')
if (this.explicitMol?.notation === DG.chem.Notation.V3KMolBlock)
return this.explicitMol.value;
if (this._molV3000 !== null)
return this._molV3000;
Expand All @@ -208,7 +208,7 @@ export class KetcherSketcher extends grok.chem.SketcherBase {
this._smiles = null;
this._smarts = null;
this.importedMoleculesCounter++;
this._setNotation('molblockV3000', molfile);
this._setNotation(DG.chem.Notation.V3KMolBlock, molfile);
}

async getSmarts(): Promise<string> {
Expand All @@ -223,7 +223,7 @@ export class KetcherSketcher extends grok.chem.SketcherBase {
this._molV2000 = null;
this._smiles = null;
this.importedMoleculesCounter++;
this._setNotation('smarts', smarts);
this._setNotation(DG.chem.Notation.Smarts, smarts);
}

get isInitialized() {
Expand Down Expand Up @@ -265,7 +265,6 @@ export class KetcherSketcher extends grok.chem.SketcherBase {
private _setNotation(notation: NotationKey, value: string): void {
this.updatingMolecule = true;
this.setKetcherMolecule(value);
//@ts-ignore
this.explicitMol = {notation, value};
}

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