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test: add more tests with reaction having only reagents or products
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‎__tests__/__snapshots__/reaction.test.ts.snap‎

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@@ -152,3 +152,167 @@ OCL_RXN_V1.0:!####
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0 0
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode one product 1`] = `
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"$RXN
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0 1
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$MOL
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Actelion Java MolfileCreator 1.0
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3 2 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0 0
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2 3 2 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode one product 2`] = `
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"$RXN
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Hello world!
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OCL_RXN_V1.0:!eMDARU@##!R_?y??kH@@@##
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0 1
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$MOL
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Actelion Java MolfileCreator 1.0
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3 2 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0 0
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2 3 2 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode one reagent 1`] = `
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"$RXN
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1 0
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode one reagent 2`] = `
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"$RXN
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Hello world!
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OCL_RXN_V1.0:fH@@!##!RGP@@##
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1 0
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode two products 1`] = `
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"$RXN
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0 2
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode two products 2`] = `
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"$RXN
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Hello world!
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OCL_RXN_V1.0:!fH@@ fI@@##!RGP@@ !RGP@@##
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0 2
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode two reagents 1`] = `
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"$RXN
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2 0
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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"
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`;
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exports[`Reaction class > toRXN options keepIdCode two reagents 2`] = `
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"$RXN
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Hello world!
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OCL_RXN_V1.0:fH@@ fI@@!##!RGP@@ !RGP@@##
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2 0
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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$MOL
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Actelion Java MolfileCreator 1.0
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1 0 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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"
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`;

‎__tests__/reaction.test.ts‎

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Original file line numberDiff line numberDiff line change
@@ -43,7 +43,90 @@ describe('Reaction class', () => {
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keepIdCode: true,
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programName: 'Hello world!',
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});
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// this test could fail once this bug is fixed: https://github.com/Actelion/openchemlib/issues/158
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expect(rxn2).toMatchSnapshot();
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});
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it('toRXN options keepIdCode one reagent', () => {
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const reaction = Reaction.create();
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const methane = Molecule.fromSmiles('C');
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reaction.addReactant(methane);
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expect(reaction.getReactants()).toBe(1);
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expect(reaction.getProducts()).toBe(0);
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expect(reaction.getCatalysts()).toBe(0);
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const rxn = reaction.toRxn();
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expect(rxn).toMatchSnapshot();
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const reaction2 = Reaction.fromRxn(rxn);
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expect(reaction2.getReactants()).toBe(1);
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expect(reaction2.getProducts()).toBe(0);
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expect(reaction2.getCatalysts()).toBe(0);
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const rxn2 = reaction2.toRxn({
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keepIdCode: true,
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programName: 'Hello world!',
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});
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expect(rxn2).toMatchSnapshot();
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});
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it('toRXN options keepIdCode two reagents', () => {
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const reaction = Reaction.create();
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const methane = Molecule.fromSmiles('C');
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const oxygen = Molecule.fromSmiles('O');
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reaction.addReactant(methane);
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reaction.addReactant(oxygen);
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expect(reaction.getReactants()).toBe(2);
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expect(reaction.getProducts()).toBe(0);
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expect(reaction.getCatalysts()).toBe(0);
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const rxn = reaction.toRxn();
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expect(rxn).toMatchSnapshot();
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const reaction2 = Reaction.fromRxn(rxn);
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expect(reaction2.getReactants()).toBe(2);
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expect(reaction2.getProducts()).toBe(0);
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expect(reaction2.getCatalysts()).toBe(0);
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const rxn2 = reaction2.toRxn({
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keepIdCode: true,
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programName: 'Hello world!',
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});
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expect(rxn2).toMatchSnapshot();
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});
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it('toRXN options keepIdCode one product', () => {
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const reaction = Reaction.create();
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const carbonDioxide = Molecule.fromSmiles('O=C=O');
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reaction.addProduct(carbonDioxide);
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expect(reaction.getReactants()).toBe(0);
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expect(reaction.getProducts()).toBe(1);
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expect(reaction.getCatalysts()).toBe(0);
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const rxn = reaction.toRxn();
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expect(rxn).toMatchSnapshot();
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const reaction2 = Reaction.fromRxn(rxn);
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expect(reaction2.getReactants()).toBe(0);
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expect(reaction2.getProducts()).toBe(1);
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expect(reaction2.getCatalysts()).toBe(0);
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const rxn2 = reaction2.toRxn({
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keepIdCode: true,
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programName: 'Hello world!',
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});
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expect(rxn2).toMatchSnapshot();
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});
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it('toRXN options keepIdCode two products', () => {
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const reaction = Reaction.create();
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const carbon = Molecule.fromSmiles('C');
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reaction.addProduct(carbon);
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const oxygen = Molecule.fromSmiles('O');
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reaction.addProduct(oxygen);
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expect(reaction.getReactants()).toBe(0);
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expect(reaction.getProducts()).toBe(2);
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expect(reaction.getCatalysts()).toBe(0);
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const rxn = reaction.toRxn();
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expect(rxn).toMatchSnapshot();
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const reaction2 = Reaction.fromRxn(rxn);
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expect(reaction2.getReactants()).toBe(0);
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expect(reaction2.getProducts()).toBe(2);
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expect(reaction2.getCatalysts()).toBe(0);
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const rxn2 = reaction2.toRxn({
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keepIdCode: true,
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programName: 'Hello world!',
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});
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expect(rxn2).toMatchSnapshot();
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});
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