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#6563 - Incorrect bond length and angle for some monomers (#6566)
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* - updated monomers library
* - changed font size for monomer preview
* - updated screenshots
* - updated ketcher to 3.0.2
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rrodionov91 authored Feb 25, 2025
1 parent fa9a700 commit 531f3d8
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Showing 497 changed files with 6,901 additions and 7,258 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -98,18 +98,21 @@ const ambiguousMonomers: IHELMString[] = [
'PEPTIDE1{(A,C,D,E,F,G,H,I,K,L,M,N,O,P,Q,R,S,T,U,V,W,Y)}$$$$V2.0',
monomerLocatorIndex: 1,
monomerLocatorIndexOnMicro: 0,
pageReloadNeeded: true,
},
{
testDescription: '2. Peptide B (alternatives, from library)',
HELMString: 'PEPTIDE2{(D,N)}$$$$V2.0',
monomerLocatorIndex: 1,
monomerLocatorIndexOnMicro: 0,
pageReloadNeeded: true,
},
{
testDescription: '3. Alternatives of 10 Peptides (no probabilities)',
HELMString: 'PEPTIDE1{(L,K,I,H,G,F,E,D,C,A)}$$$$V2.0',
monomerLocatorIndex: 1,
monomerLocatorIndexOnMicro: 0,
pageReloadNeeded: true,
},
{
testDescription:
Expand All @@ -118,12 +121,14 @@ const ambiguousMonomers: IHELMString[] = [
'PEPTIDE1{([D-2Pal],[Cys_Bn],[AspOMe],[D-gGlu],[aMePhe],[Chg],[dH],[aIle],[Aad],[Ar5c])}$$$$V2.0',
monomerLocatorIndex: 1,
monomerLocatorIndexOnMicro: 0,
pageReloadNeeded: true,
},
{
testDescription: '5. Alternatives of 10 Peptides (with probabilities)',
HELMString: 'PEPTIDE1{(L:1,K:3,I:5,H:7,G:9,F:55,E:8,D:6,C:4,A:2)}$$$$V2.0',
monomerLocatorIndex: 1,
monomerLocatorIndexOnMicro: 0,
pageReloadNeeded: true,
},
{
testDescription:
Expand All @@ -132,6 +137,7 @@ const ambiguousMonomers: IHELMString[] = [
'PEPTIDE1{([D-2Pal]:1,[Cys_Bn]:3,[AspOMe]:5,[D-gGlu]:7,[aMePhe]:9,[Chg]:55,[dH]:8,[aIle]:6,[Aad]:4,[Ar5c]:2)}$$$$V2.0',
monomerLocatorIndex: 1,
monomerLocatorIndexOnMicro: 0,
pageReloadNeeded: true,
},
{
testDescription: '7. Peptide X (Mixture, no quantities, from library)',
Expand All @@ -142,6 +148,7 @@ const ambiguousMonomers: IHELMString[] = [
shouldFail: true,
issueNumber:
'https://github.com/epam/ketcher/issues/5534, https://github.com/epam/ketcher/issues/5566',
pageReloadNeeded: true,
},
{
testDescription: '8. Peptide B (Mixture, from library)',
Expand All @@ -151,6 +158,7 @@ const ambiguousMonomers: IHELMString[] = [
shouldFail: true,
issueNumber:
'https://github.com/epam/ketcher/issues/5534, https://github.com/epam/ketcher/issues/5566',
pageReloadNeeded: true,
},
{
testDescription: '9. Mixture of 10 Peptides (no quantities)',
Expand All @@ -159,6 +167,7 @@ const ambiguousMonomers: IHELMString[] = [
monomerLocatorIndexOnMicro: 0,
shouldFail: true,
issueNumber: 'https://github.com/epam/ketcher/issues/5534',
pageReloadNeeded: true,
},
{
testDescription:
Expand All @@ -169,6 +178,7 @@ const ambiguousMonomers: IHELMString[] = [
monomerLocatorIndexOnMicro: 0,
shouldFail: true,
issueNumber: 'https://github.com/epam/ketcher/issues/5534',
pageReloadNeeded: true,
},
{
testDescription: '11. Mixture of 10 Peptides (with quantities)',
Expand All @@ -177,6 +187,7 @@ const ambiguousMonomers: IHELMString[] = [
monomerLocatorIndexOnMicro: 0,
shouldFail: true,
issueNumber: 'https://github.com/epam/ketcher/issues/5534',
pageReloadNeeded: true,
},
{
testDescription:
Expand All @@ -187,6 +198,7 @@ const ambiguousMonomers: IHELMString[] = [
monomerLocatorIndexOnMicro: 0,
shouldFail: true,
issueNumber: 'https://github.com/epam/ketcher/issues/5534',
pageReloadNeeded: true,
},
{
testDescription:
Expand All @@ -210,20 +222,23 @@ const ambiguousMonomers: IHELMString[] = [
HELMString: 'RNA1{[dR](T,G,C,A)P}$$$$V2.0',
monomerLocatorIndex: 3,
monomerLocatorIndexOnMicro: 1,
pageReloadNeeded: true,
},
{
testDescription:
'16. DNA Base B (alternative, no probabilities, from the library)',
HELMString: 'RNA1{[dR](T,G,C)P}$$$$V2.0',
monomerLocatorIndex: 3,
monomerLocatorIndexOnMicro: 1,
pageReloadNeeded: true,
},
{
testDescription:
'17. DNA Base B (alternative, with probabilities, from the library)',
HELMString: 'RNA1{[dR](T:20,G:50,C:30)P}$$$$V2.0',
monomerLocatorIndex: 3,
monomerLocatorIndexOnMicro: 1,
pageReloadNeeded: true,
},
{
testDescription:
Expand Down Expand Up @@ -280,12 +295,14 @@ const ambiguousMonomers: IHELMString[] = [
monomerLocatorIndexOnMicro: 1,
shouldFail: true,
issueNumber: 'https://github.com/epam/ketcher/issues/5534',
pageReloadNeeded: true,
},
{
testDescription: '24. RNA Base B (mixture, with quantities, from library)',
HELMString: 'RNA1{R(U:20+G:50+C:30)P}$$$$V2.0',
monomerLocatorIndex: 2,
monomerLocatorIndexOnMicro: 1,
pageReloadNeeded: true,
},
{
testDescription: '25. DNA Base N (mixture, no quantities, from library)',
Expand All @@ -295,6 +312,7 @@ const ambiguousMonomers: IHELMString[] = [
shouldFail: true,
issueNumber:
'https://github.com/epam/ketcher/issues/5534, https://github.com/epam/ketcher/issues/5566',
pageReloadNeeded: true,
},
{
testDescription: '26. DNA Base B (mixture, no quantities, from library)',
Expand All @@ -321,6 +339,7 @@ const ambiguousMonomers: IHELMString[] = [
shouldFail: true,
issueNumber:
'https://github.com/epam/ketcher/issues/5534, https://github.com/epam/ketcher/issues/5566',
pageReloadNeeded: true,
},
{
testDescription: '29. Base R (mixture, no quantities, from library)',
Expand All @@ -330,6 +349,7 @@ const ambiguousMonomers: IHELMString[] = [
shouldFail: true,
issueNumber:
'https://github.com/epam/ketcher/issues/5534, https://github.com/epam/ketcher/issues/5566',
pageReloadNeeded: true,
},
{
testDescription: '30. Base R (mixture, with quantities, from library)',
Expand All @@ -338,6 +358,7 @@ const ambiguousMonomers: IHELMString[] = [
issueNumber: 'https://github.com/epam/ketcher/issues/5566',
monomerLocatorIndex: 2,
monomerLocatorIndexOnMicro: 1,
pageReloadNeeded: true,
},
{
testDescription: '31. Mixture of 10 bases (multi-char, no quantities)',
Expand All @@ -347,13 +368,15 @@ const ambiguousMonomers: IHELMString[] = [
monomerLocatorIndexOnMicro: 1,
shouldFail: true,
issueNumber: 'https://github.com/epam/ketcher/issues/5534',
pageReloadNeeded: true,
},
{
testDescription: '32. Mixture of 10 bases (multi-char, with quantities)',
HELMString:
'RNA1{R([2imen2]:1+[5meC]:3+[4imen2]:5+[cnes4T]:7+[5eU]:9+[dfB]:55+[4ime6A]:8+[ac4C]:6+[allyl9]:4+[cneT]:2)P}$$$$V2.0',
monomerLocatorIndex: 2,
monomerLocatorIndexOnMicro: 1,
pageReloadNeeded: true,
},
];

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Original file line number Diff line number Diff line change
Expand Up @@ -752,6 +752,7 @@ test.describe('Base monomers on the canvas, their connection points and preview

for (const fileName of fileNames) {
test(`for ${fileName}`, async () => {
await pageReload(page);
await openFileAndAddToCanvasMacro(
`Molfiles-V3000/Base-Templates/${fileName}.mol`,
page,
Expand Down Expand Up @@ -811,6 +812,7 @@ test.describe('CHEM monomers on the canvas, their connection points and preview

for (const fileName of fileNames) {
test(`for ${fileName}`, async () => {
await pageReload(page);
await openFileAndAddToCanvasMacro(
`Molfiles-V3000/CHEM-Templates/${fileName}.mol`,
page,
Expand Down Expand Up @@ -870,6 +872,7 @@ test.describe('Peptide monomers on the canvas, their connection points and previ

for (const fileName of fileNames) {
test(`for ${fileName}`, async () => {
await pageReload(page);
await openFileAndAddToCanvasMacro(
`Molfiles-V3000/Peptide-Templates/${fileName}.mol`,
page,
Expand Down Expand Up @@ -930,6 +933,7 @@ test.describe('Phosphate monomers on the canvas, their connection points and pre

for (const fileName of fileNames) {
test(`for ${fileName}`, async () => {
await pageReload(page);
await openFileAndAddToCanvasMacro(
`Molfiles-V3000/Phosphate-Templates/${fileName}.mol`,
page,
Expand Down Expand Up @@ -989,6 +993,7 @@ test.describe('Sugar monomers on the canvas, their connection points and preview

for (const fileName of fileNames) {
test(`for ${fileName}`, async () => {
await pageReload(page);
await openFileAndAddToCanvasMacro(
`Molfiles-V3000/Sugar-Templates/${fileName}.mol`,
page,
Expand Down
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