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Refactoring
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return json from buildBlockSmiles()
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privrja committed Aug 17, 2020
1 parent 34e9b0f commit 32892a9
Showing 1 changed file with 66 additions and 66 deletions.
132 changes: 66 additions & 66 deletions spec/blocksSpec.js
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Original file line number Diff line number Diff line change
Expand Up @@ -61,8 +61,8 @@ describe("blocks", function () {
it("cyclosporine A blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(CYCLOSPORINE_A), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C(CC)N)=O',
'N(CC(=O)O)C',
'N(C(C(=O)O)CC(C)C)C',
Expand All @@ -75,18 +75,18 @@ describe("blocks", function () {
'N(C(C(=O)O)C(C)C)C',
'N(C(C(=O)O)C(C(C)CC=CC)O)C'
],
'[0]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]',
'cyclic',
[4, 8, 12, 16, 20, 24, 28, 32, 36, 40, 44]
];
sequence: '[0]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]',
sequenceType: 'cyclic',
decays: [4, 8, 12, 16, 20, 24, 28, 32, 36, 40, 44]
};
expect(result).toEqual(expected);
});

it("cyclosporine B blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(CYCLOSPORINE_B), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C(C(C(CC=CC)C)O)NC)=O',
'NC(C(=O)O)C',
'N(CC(=O)O)C',
Expand All @@ -99,18 +99,18 @@ describe("blocks", function () {
'N(C(C(=O)O)CC(C)C)C',
'N(C(C(=O)O)C(C)C)C'
],
'[0]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]',
'cyclic',
[9, 13, 17, 21, 25, 29, 33, 37, 41, 45, 49]
];
sequence: '[0]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]',
sequenceType: 'cyclic',
decays: [9, 13, 17, 21, 25, 29, 33, 37, 41, 45, 49]
};
expect(result).toEqual(expected);
});

it("Valinomicine blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(VALINOMYCIN), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C(C)O)=O',
'NC(C(=O)O)C(C)C',
'OC(C(=O)O)C(C)C',
Expand All @@ -124,37 +124,37 @@ describe("blocks", function () {
'OC(C(=O)O)C(C)C',
'NC(C(=O)O)C(C)C'
],
'[0]-[11]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]',
'cyclic',
[3, 7, 11, 15, 19, 23, 27, 31, 35, 39, 43, 47]
];
sequence: '[0]-[11]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]',
sequenceType: 'cyclic',
decays: [3, 7, 11, 15, 19, 23, 27, 31, 35, 39, 43, 47]
};
expect(result).toEqual(expected);
});

it("Pseudocaclin blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(PSEUDACYCLIN_A), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C(C(CC)C)NC(C)=O)=O',
'NC(CCCN)C(O)=O',
'OC(=O)C(N)C(C)CC',
'OC(=O)C(N)C(C)CC',
'OC(=O)C1CCCN1',
'OC(=O)C(Cc1ccccc1)N'
],
'\\([1]-[0]\\)[2]-[3]-[4]-[5]',
'branch-cyclic',
[10, 16, 20, 24, 31, 42]
];
sequence: '\\([1]-[0]\\)[2]-[3]-[4]-[5]',
sequenceType: 'branch-cyclic',
decays: [10, 16, 20, 24, 31, 42]
};
expect(result).toEqual(expected);
});

it("XXx blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(XXX), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'NC(C(O)=O)Cc1nc[nH]c1',
'OC(=O)C(N)CC(O)=O',
'NC(C(O)=O)Cc1ccccc1',
Expand All @@ -163,37 +163,37 @@ describe("blocks", function () {
'NC(CCCCN)C(O)=O',
'OC(C(CCCC)NC(C)=O)=O'
],
'[0]-[2]-[3]-[4]-[5]\\([1]-[6]\\)',
'branch-cyclic',
[28, 25, 22, 19, 16, 9, 5]
];
sequence: '[0]-[2]-[3]-[4]-[5]\\([1]-[6]\\)',
sequenceType: 'branch-cyclic',
decays: [28, 25, 22, 19, 16, 9, 5]
};
expect(result).toEqual(expected);
});

it("Linearized pseudacyclin A blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(LINEARIZED_PSEUDACYCLIN_A), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'NC(CCCN)C(=O)O',
'OC(=O)C(NC(=O)C)C(C)CC',
'NC(CC1=CC=CC=C1)C(O)=O',
'OC(=O)C(C(CC)C)N',
'OC(=O)C(C(CC)C)N',
'OC(=O)C1CCCN1',
],
'[1]\\([0]-[3]-[4]-[5]\\)[2]',
'branched',
[4, 17, 30, 38, 46]
];
sequence: '[1]\\([0]-[3]-[4]-[5]\\)[2]',
sequenceType: 'branched',
decays: [4, 17, 30, 38, 46]
};
expect(result).toEqual(expected);
});

it("Pyoverdin Pa A blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(PYOVERDIN_PA_A), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C(C(C)O)N)=O',
'NC(C(=O)O)C(C)O',
'NCCCCC(C(=O)O)N',
Expand All @@ -205,19 +205,19 @@ describe("blocks", function () {
'OC(=O)C2CCNC1=C(C=C3C=C(C(=O)C=C3N12)O)N',
'OC(=O)CCC(=O)O'
],
'[0]-[3]\\([2]-[4]-[5]-[6]-[7]-[8]-[9]\\)[1]',
'branch-cyclic',
[4, 8, 16, 20, 29, 40, 46, 57, 63, 82]
];
sequence: '[0]-[3]\\([2]-[4]-[5]-[6]-[7]-[8]-[9]\\)[1]',
sequenceType: 'branch-cyclic',
decays: [4, 8, 16, 20, 29, 40, 46, 57, 63, 82]
};
expect(result).toEqual(expected);
});

it("Micafungin blocks", function () {
//problem with double bond in ring
smilesDrawer.draw(SmilesDrawer.Parser.parse(MICAFUNGIN), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C3=CC=C(C2C=C(C1=CC=C(OCCCCC)C=C1)ON=2)C=C3)=O',
'NC(CC(C(N)O)O)C(O)=O',
'OC(=O)C1C(C(CN1)C)O',
Expand All @@ -226,18 +226,18 @@ describe("blocks", function () {
'OC(=O)C1CC(CN1)O',
'OC(=O)C(N)C(C)O'
],
'\\([1]-[0]\\)[2]-[3]-[4]-[5]-[6]',
'branch-cyclic',
[24, 30, 37, 41, 45, 52, 56]
];
sequence: '\\([1]-[0]\\)[2]-[3]-[4]-[5]-[6]',
sequenceType: 'branch-cyclic',
decays: [24, 30, 37, 41, 45, 52, 56]
};
expect(result).toEqual(expected);
});

it("Valinegramicidin blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(VALINEGRAMICIDIN_C), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(C(CC(C)C)N)=O',
'NC(C)C(=O)O',
'NC(C(C)C)C(=O)O',
Expand All @@ -255,43 +255,43 @@ describe("blocks", function () {
'OC(=O)CN',
'OC(=O)C(C(C)C)NC=O'
],
'[12]-[11]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]-[0]-[13]-[14]-[15]',
'linear',
[6, 11, 18, 25, 32, 46, 54, 66, 74, 88, 96, 110, 115, 120, 124]
];
sequence: '[12]-[11]-[10]-[9]-[8]-[7]-[6]-[5]-[4]-[3]-[2]-[1]-[0]-[13]-[14]-[15]',
sequenceType: 'linear',
decays: [6, 11, 18, 25, 32, 46, 54, 66, 74, 88, 96, 110, 115, 120, 124]
};
expect(result).toEqual(expected);
});

it("Beauverolide H blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(BEAUVEROLIDE_H), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'OC(CC(CCCCCC)O)=O',
'NC(C(=O)O)CC1=CC=CC=C1',
'NC(C(=O)O)C',
'NC(C(=O)O)CC(C)C',
],
'[0]-[3]-[2]-[1]',
'cyclic',
[9, 13, 17, 21]
];
sequence: '[0]-[3]-[2]-[1]',
sequenceType: 'cyclic',
decays: [9, 13, 17, 21]
};
expect(result).toEqual(expected);
});

it("Timnodonyl COA blocks", function () {
smilesDrawer.draw(SmilesDrawer.Parser.parse(TIMNODONYL_COA), 'output-canvas', 'light', true);
let result = smilesDrawer.buildBlockSmiles();
let expected = [
[
let expected = {
blockSmiles: [
'NCCSC(CCCC=CCC=CCC=CCC=CCC=CCC)=O',
'OC(=O)CCN',
'OC(=O)[CH](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[CH]1O[CH](C(O)[CH]1OP(O)(O)=O)N3C=NC2=C3N=CN=C2N'
],
'[0]-[1]-[2]',
'linear',
[24, 29]
];
sequence: '[0]-[1]-[2]',
sequenceType: 'linear',
decays: [24, 29]
};
expect(result).toEqual(expected);
});

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