Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

#6298 – Update Indigo to 1.28.0-rc.2 in-browser module #6299

Merged
merged 3 commits into from
Jan 17, 2025
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Original file line number Diff line number Diff line change
Expand Up @@ -442,6 +442,10 @@ const correctHELMStrings: IHELMString[] = [
shouldFail: true,
issueNumber: 'https://github.com/epam/Indigo/issues/2339',
},
{
helmDescription: '60. The character “*” represents 0..n unknown monomers',
HELMString: 'CHEM1{*}$$$$V2.0',
},
];

test.describe('Import correct HELM sequence: ', () => {
Expand Down Expand Up @@ -607,195 +611,191 @@ const incorrectHELMStrings: IHELMString[] = [
'23. The character “X” represents one single unknown amino acid in a PEPTIDE polymer.',
HELMString: 'PEPTIDE1{X}$$$$V2.0',
},
{
helmDescription: '24. The character “*” represents 0..n unknown monomers',
HELMString: 'CHEM1{*}$$$$V2.0',
},
{
helmDescription:
'25. Unknown Polymers are marked as BLOB type polymers. These polymers do not contain a list of monomers ' +
'24. Unknown Polymers are marked as BLOB type polymers. These polymers do not contain a list of monomers ' +
'but they specify their type inside the curly braces. The polymer BLOB1{Bead} for example represents a polymer with the type “Bead”.',
HELMString: 'BLOB1{}V2.0',
},
{
helmDescription: '26. No monomer index',
helmDescription: '25. No monomer index',
HELMString: 'BLOB{Bead}V2.0',
},
{
helmDescription: '27. CHEM could be the chain of monomers',
helmDescription: '26. CHEM could be the chain of monomers',
HELMString:
'CHEM1{[A6OH].[Az].[EG].[MCC].[PEG2].[SMCC].[SMPEG2].[SS3].[hxy].[sDBL]}$$$$V2.0',
},
{
helmDescription: '28. Missing ratio token (PEPTIDE)',
helmDescription: '27. Missing ratio token (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:+C:0.1)}$$$$V2.0',
},
{
helmDescription: '29. Wrong ratio token type (PEPTIDE)',
helmDescription: '28. Wrong ratio token type (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:1.5+C:aaaa)}$$$$V2.0',
},
{
helmDescription: '30. Negative ratio (PEPTIDE)',
helmDescription: '29. Negative ratio (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:-10+C:0.1)}$$$$V2.0',
},
{
helmDescription: '31. Missing ratio token (CHEM)',
helmDescription: '30. Missing ratio token (CHEM)',
HELMString: 'CHEM1{([A6OH]:+[Az]:0.1)}$$$$V2.0',
},
{
helmDescription: '32. Wrong ratio token type (CHEM)',
helmDescription: '31. Wrong ratio token type (CHEM)',
HELMString: 'CHEM1{([A6OH]:1.5+[Az]:aaa)}$$$$V2.0',
},
{
helmDescription: '33. Negative ratio (CHEM)',
helmDescription: '32. Negative ratio (CHEM)',
HELMString: 'CHEM1{([A6OH]:-10+[Az]:0.1)}$$$$V2.0',
},
{
helmDescription: '34. Missing ratio token (RNA)',
helmDescription: '33. Missing ratio token (RNA)',
HELMString: 'RNA1{R(A:+C:200)P}$$$$V2.0',
},
{
helmDescription: '35. Wrong ratio token type (RNA)',
helmDescription: '34. Wrong ratio token type (RNA)',
HELMString: 'RNA1{R(A:100+C:aaa)P}$$$$V2.0',
},
{
helmDescription: '36. Negative ratio (RNA)',
helmDescription: '35. Negative ratio (RNA)',
HELMString: 'RNA1{R(A:-100+C:200)P}$$$$V2.0',
shouldFail: true,
issueNumber: 'https://github.com/epam/Indigo/issues/2270',
},
{
helmDescription: '37. Missing probability token (PEPTIDE)',
helmDescription: '36. Missing probability token (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:,C:20)}$$$$V2.0',
},
{
helmDescription: '38. Wrong probability token type (PEPTIDE)',
helmDescription: '37. Wrong probability token type (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:10,C:aaa)}$$$$V2.0',
},
{
helmDescription: '39. Negative probability (PEPTIDE)',
helmDescription: '38. Negative probability (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:-10,C:20)}$$$$V2.0',
},
{
helmDescription: '40. Probability is greater than 100 (PEPTIDE)',
helmDescription: '39. Probability is greater than 100 (PEPTIDE)',
HELMString: 'PEPTIDE1{(A:10,C:1000)}$$$$V2.0',
},
{
helmDescription: '41. Missing probability token (CHEM)',
helmDescription: '40. Missing probability token (CHEM)',
HELMString: 'CHEM1{([A6OH]:,[Az]:20)}$$$$V2.0',
},
{
helmDescription: '42. Wrong probability token type (CHEM)',
helmDescription: '41. Wrong probability token type (CHEM)',
HELMString: 'CHEM1{([A6OH]:10,[Az]:aaa)}$$$$V2.0',
},
{
helmDescription: '43. Negative probability (CHEM)',
helmDescription: '42. Negative probability (CHEM)',
HELMString: 'CHEM1{([A6OH]:-10,[Az]:20)}$$$$V2.0',
},
// {
// helmDescription: '44. Probability is greater than 100 (CHEM)',
// helmDescription: '43. Probability is greater than 100 (CHEM)',
// HELMString: 'CHEM1{([A6OH]:10,[Az]:1000)}$$$$V2.0',
// },
// It is not a bug because of Aleksandr Savelev suggestion
{
helmDescription: '45. Missing probability token (RNA)',
helmDescription: '44. Missing probability token (RNA)',
HELMString: 'RNA1{R(A:,C:90)P}$$$$V2.0',
},
{
helmDescription: '46. Wrong probability token type (RNA)',
helmDescription: '45. Wrong probability token type (RNA)',
HELMString: 'RNA1{(R(A:10,C:aaa)P}$$$$V2.0',
},
{
helmDescription: '47. Negative probability (RNA)',
helmDescription: '46. Negative probability (RNA)',
HELMString: 'RNA1{(R(A:-10,C:90)P}$$$$V2.0',
},
{
helmDescription: '48. Probability is greater than 100 (RNA)',
helmDescription: '47. Probability is greater than 100 (RNA)',
HELMString: 'RNA1{(R(A:10,C:1000)P}$$$$V2.0',
},
{
helmDescription:
'49. CHEM monomers cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
'48. CHEM monomers cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
HELMString: "CHEM1{[SMPEG2]'5'}$$$$V2.0",
},
{
helmDescription: '50. Negative repeating number (RNA)',
helmDescription: '49. Negative repeating number (RNA)',
HELMString: "RNA1{[Sm5moe]([m2nprn])[mepo2]'-5'}$$$$V2.0",
shouldFail: true,
issueNumber: 'https://github.com/epam/Indigo/issues/2062',
},
{
helmDescription: '51. Negative repeating number (PEPTIDE)',
helmDescription: '50. Negative repeating number (PEPTIDE)',
HELMString: "PEPTIDE1{[D-gGlu]'-5'}$$$$V2.0",
},
{
helmDescription: '52. Negative repeating number (CHEM)',
helmDescription: '51. Negative repeating number (CHEM)',
HELMString: "CHEM1{[SMPEG2]'-5'}$$$$V2.0",
},
{
helmDescription:
'53. Repeating in groups for CHEMS cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
'52. Repeating in groups for CHEMS cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
HELMString:
"CHEM1{[A6OH].[Az]'2'.[EG]'3'.[MCC]'4'.[PEG2]'5'.[SMCC]'6'}$$$$V2.0",
},
{
helmDescription:
'54. Group of CHEM monomers cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
'53. Group of CHEM monomers cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
HELMString: "CHEM1{([Az]+[EG]+[MCC]+[PEG2]+[SMCC])'5'}$$$$V2.0",
},
{
helmDescription: '55. Negative repeating number (PEPTIDE)',
helmDescription: '54. Negative repeating number (PEPTIDE)',
HELMString: "PEPTIDE1{([Aad]+[Abu]+[Aca]+[Aib]+[Apm])'-5'}$$$$V2.0",
},
{
helmDescription: '56. Negative repeating number (CHEM)',
helmDescription: '55. Negative repeating number (CHEM)',
HELMString: "CHEM1{([Az]+[EG]+[MCC]+[PEG2]+[SMCC])'-5'}$$$$V2.0",
},
{
helmDescription: '57. Negative repeating number',
helmDescription: '56. Negative repeating number',
HELMString:
"RNA1{([Sm5moe]([m2nprn])[mepo2]+[menoe2]([nobn6p])[m2nen]+[bnoe2r]([nC6n2G])[fl2me]+[m2nc2r]([nC6n8A])[mepo2])'-5'}$$$$V2.0",
shouldFail: true,
issueNumber: 'https://github.com/epam/Indigo/issues/2277',
},
{
helmDescription:
'58. CHEM monomers cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
'57. CHEM monomers cannot be at the terminus of a set of repeating monomers as the connection order is not defined for CHEMs.',
HELMString: "CHEM1{[SMPEG2]'3-7'}$$$$V2.0",
},
{
helmDescription: '59. Invalid range (RNA)',
helmDescription: '58. Invalid range (RNA)',
HELMString: "RNA1{[Sm5moe]([m2nprn])[mepo2]'5-i'}$$$$V2.0",
shouldFail: true,
issueNumber: 'https://github.com/epam/Indigo/issues/2062',
},
{
helmDescription: '60. Invalid range (PEPTIDE)',
helmDescription: '59. Invalid range (PEPTIDE)',
HELMString: "PEPTIDE1{[D-gGlu]'5-i'}$$$$V2.0",
},
{
helmDescription: '61. Invalid range (CHEM)',
helmDescription: '60. Invalid range (CHEM)',
HELMString: "CHEM1{[SMPEG2]'5-i'}$$$$V2.0",
},
{
helmDescription: '62. Range for CHEMS is impossible',
helmDescription: '61. Range for CHEMS is impossible',
HELMString:
"CHEM1{[A6OH]'1-2'.[Az]'2-3'.[EG]'3-4'.[MCC]'4-5'.[PEG2]'5-6'.[SMCC]'6-7'}$$$$V2.0",
},
{
helmDescription: '63. Range for CHEMS is impossible',
helmDescription: '62. Range for CHEMS is impossible',
HELMString: "CHEM1{([Az]+[EG]+[MCC]+[PEG2]+[SMCC])'3-7'}$$$$V2.0",
},
{
helmDescription: '64. Invalid range (PEPTIDE)',
helmDescription: '63. Invalid range (PEPTIDE)',
HELMString: "PEPTIDE1{([Aad]+[Abu]+[Aca]+[Aib]+[Apm])'5-i'}$$$$V2.0",
},
{
helmDescription: '65. Invalid range (CHEM)',
helmDescription: '64. Invalid range (CHEM)',
HELMString: "CHEM1{([Az]+[EG]+[MCC]+[PEG2]+[SMCC])'5-i'}$$$$V2.0",
},
{
helmDescription: '66. Invalid range (RNA)',
helmDescription: '65. Invalid range (RNA)',
HELMString:
"RNA1{([Sm5moe]([m2nprn])[mepo2]+[menoe2]([nobn6p])[m2nen]+[bnoe2r]([nC6n2G])[fl2me]+[m2nc2r]([nC6n8A])[mepo2])'5-i'}$$$$V2.0",
shouldFail: true,
Expand Down
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file not shown.
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file not shown.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
Diff not rendered.
22 changes: 9 additions & 13 deletions package-lock.json

Some generated files are not rendered by default. Learn more about how customized files appear on GitHub.

1 change: 0 additions & 1 deletion package.json
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,6 @@
"ketcher-autotests",
"example",
"example-ssr",
"example-separate-editors",
"demo"
],
"scripts": {
Expand Down
2 changes: 1 addition & 1 deletion packages/ketcher-core/package.json
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
{
"name": "ketcher-core",
"version": "3.0.0-rc.1",
"version": "3.0.0-rc.2",
"description": "Web-based molecule sketcher",
"license": "Apache-2.0",
"homepage": "http://lifescience.opensource.epam.com/ketcher",
Expand Down
2 changes: 1 addition & 1 deletion packages/ketcher-macromolecules/package.json
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
{
"name": "ketcher-macromolecules",
"version": "3.0.0-rc.1",
"version": "3.0.0-rc.2",
"description": "Web-based molecule sketcher",
"license": "Apache-2.0",
"homepage": "http://lifescience.opensource.epam.com/ketcher",
Expand Down
2 changes: 1 addition & 1 deletion packages/ketcher-react/package.json
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
{
"name": "ketcher-react",
"version": "3.0.0-rc.1",
"version": "3.0.0-rc.2",
"description": "Web-based molecule sketcher",
"license": "Apache-2.0",
"homepage": "http://lifescience.opensource.epam.com/ketcher",
Expand Down
4 changes: 2 additions & 2 deletions packages/ketcher-standalone/package.json
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
{
"name": "ketcher-standalone",
"version": "3.0.0-rc.1",
"version": "3.0.0-rc.2",
"description": "Web-based molecule sketcher",
"license": "Apache-2.0",
"homepage": "http://lifescience.opensource.epam.com/ketcher",
Expand Down Expand Up @@ -42,7 +42,7 @@
},
"dependencies": {
"@babel/runtime": "^7.17.9",
"indigo-ketcher": "1.28.0-rc.1",
"indigo-ketcher": "1.28.0-rc.2",
"ketcher-core": "*"
},
"devDependencies": {
Expand Down
Loading