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.

Sign up for GitHub

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

Macro: #3691 - Ket file does not include atom numbers associated with the leaving groups after saving #3699

Merged
merged 19 commits into from
Dec 18, 2023
Merged

Macro: #3691 - Ket file does not include atom numbers associated with the leaving groups after saving #3699

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
19 commits
Select commit Hold shift + click to select a range
b39654b
№3691 - Macro: Ket file does not include atom numbers associated with…
rrodionov91 Dec 13, 2023
b8cd698
- fixed case when has no attachment atom
rrodionov91 Dec 14, 2023
d94f1ce
- fixed attachment point label conversion
rrodionov91 Dec 14, 2023
6aa7e3d
- fixed leaving groups saving during opening ket file
rrodionov91 Dec 14, 2023
6661ec0
- fixed case with leaving group atom id 0
rrodionov91 Dec 14, 2023
3d994a4
- fixed case without leaving group atom
rrodionov91 Dec 14, 2023
746cad4
- fixed tests
rrodionov91 Dec 15, 2023
7d804dd
#3661 – Migrate to Indigo v1.17.0-rc.1 in-browser module
Nitvex Dec 8, 2023
d398e72
#3661 – Migrate to Indigo v1.17.0-rc.2 in-browser module
Nitvex Dec 11, 2023
b9dfd9c
Merge remote-tracking branch 'origin/master' into 3691-ket-monomers-l…
rrodionov91 Dec 15, 2023
2cbcf20
- updated package-lock
rrodionov91 Dec 15, 2023
3c1383b
- updated package-lock
rrodionov91 Dec 15, 2023
641da9b
#3661 – fixed tests
Nitvex Dec 8, 2023
2dcf961
#3661 – removed naturalAnalogCode property for CHEM-monomers from ke…
Nitvex Dec 12, 2023
0ee7111
- updated package-lock
rrodionov91 Dec 15, 2023
f2b39d3
- updated snapshots
rrodionov91 Dec 15, 2023
b444910
- updated snapshots
rrodionov91 Dec 15, 2023
f78edba
- fixed test
rrodionov91 Dec 18, 2023
cf92af1
- updated indigo version to 1.17.0-rc.3
rrodionov91 Dec 18, 2023
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
8 changes: 4 additions & 4 deletions ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ test('Open and Save files - Open/Save structure with atom properties 1/2 - open'
}) => {
/**
* Test case: EPMLSOPKET-1855(1)
* Description: Sctucrute with atom properties is opened and saved correctly
* Description: Structure with atom properties is opened and saved correctly
*/
await waitForPageInit(page);

Expand All @@ -29,7 +29,7 @@ test('Open and Save files - Open/Save structure with atom properties 2/2 - save'
}) => {
/**
* Test case: EPMLSOPKET-1855(2)
* Description: Sctucrute with atom properties is opened and saved correctly
* Description: Structure with atom properties is opened and saved correctly
*/
await waitForPageInit(page);

Expand All @@ -54,7 +54,7 @@ test('Open and Save file - Open/Save V3000 file with atom and bond properties 1/
}) => {
/**
* Test case: EPMLSOPKET-1857(1)
* Description: Strucrute with atom and bond properties is opened and saved correctly
* Description: Structure with atom and bond properties is opened and saved correctly
*/
await waitForPageInit(page);

Expand All @@ -68,7 +68,7 @@ test('Open and Save file - Open/Save V3000 file with atom and bond properties 2/
}) => {
/**
* Test case: EPMLSOPKET-1857(2)
* Description: Strucrute with atom and bond properties is opened and saved correctly
* Description: Structure with atom and bond properties is opened and saved correctly
*/
await waitForPageInit(page);

Expand Down
45 changes: 15 additions & 30 deletions ketcher-autotests/tests/test-data/KET/monomers-and-chem.ket
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -102,25 +102,19 @@
]
},
{
"type": "rg-label",
"label": "O",
"location": [
1.5903092126145781,
0.20573302003705518,
0
],
"$refs": [
"rg-2"
]
},
{
"type": "rg-label",
"label": "H",
"location": [
-1.8232336838376932,
0.07071340035455183,
0
],
"$refs": [
"rg-1"
]
}
],
Expand Down Expand Up @@ -175,16 +169,16 @@
"alias": "A",
"attachmentPoints": [
{
"attachmentAtom": 6,
"attachmentAtom": 0,
"leavingGroup": {
"atoms": []
"atoms": [6]
},
"type": "left"
},
{
"attachmentAtom": 5,
"attachmentAtom": 3,
"leavingGroup": {
"atoms": []
"atoms": [5]
},
"type": "right"
}
Expand Down Expand Up @@ -228,14 +222,11 @@
]
},
{
"type": "rg-label",
"label": "O",
"location": [
2.2002,
0.9389,
0
],
"$refs": [
"rg-2"
]
},
{
Expand All @@ -255,14 +246,11 @@
]
},
{
"type": "rg-label",
"label": "H",
"location": [
-2.7104,
-0.6075,
0
],
"$refs": [
"rg-1"
]
}
],
Expand Down Expand Up @@ -316,16 +304,16 @@
"alias": "Bal",
"attachmentPoints": [
{
"attachmentAtom": 6,
"attachmentAtom": 5,
"leavingGroup": {
"atoms": []
"atoms": [6]
},
"type": "left"
},
{
"attachmentAtom": 3,
"attachmentAtom": 1,
"leavingGroup": {
"atoms": []
"atoms": [3]
},
"type": "right"
}
Expand Down Expand Up @@ -411,14 +399,11 @@
"charge": -1
},
{
"type": "rg-label",
"label": "O",
"location": [
0.936585994078185,
1.4048789911172774,
0
],
"$refs": [
"rg-1"
]
}
],
Expand Down Expand Up @@ -486,9 +471,9 @@
"alias": "Az",
"attachmentPoints": [
{
"attachmentAtom": 8,
"attachmentAtom": 1,
"leavingGroup": {
"atoms": []
"atoms": [8]
},
"type": "left"
}
Expand Down
67 changes: 31 additions & 36 deletions ketcher-autotests/tests/test-data/KET/monomers-connected-with-bonds-expected.ket
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -141,14 +141,11 @@
]
},
{
"type": "rg-label",
"label": "H",
"location": [
-2.415469202302518,
-1.0123543806254651,
0
],
"$refs": [
"rg-1"
]
},
{
Expand Down Expand Up @@ -351,18 +348,20 @@
}
],
"classHELM": "RNA",
"naturalAnalogShort": "A",
"id": "baA___N-benzyl-adenine",
"alias": "baA",
"attachmentPoints": [
{
"attachmentAtom": 10,
"attachmentAtom": 6,
"leavingGroup": {
"atoms": []
"atoms": [
10
]
},
"type": "left"
}
]
],
"naturalAnalogShort": "A"
},
"monomer1": {
"type": "monomer",
Expand Down Expand Up @@ -444,25 +443,19 @@
]
},
{
"type": "rg-label",
"label": "H",
"location": [
-2.328569251455221,
-1.3847780810220056,
0
],
"$refs": [
"rg-1"
]
},
{
"type": "rg-label",
"label": "H",
"location": [
2.2689050907691644,
-0.5819165753524784,
0
],
"$refs": [
"rg-2"
]
}
],
Expand Down Expand Up @@ -541,25 +534,29 @@
}
],
"classHELM": "RNA",
"naturalAnalogShort": "R",
"id": "12ddR___1',2'-Di-Deoxy-Ribose",
"alias": "12ddR",
"attachmentPoints": [
{
"attachmentAtom": 8,
"attachmentAtom": 7,
"leavingGroup": {
"atoms": []
"atoms": [
8
]
},
"type": "left"
},
{
"attachmentAtom": 9,
"attachmentAtom": 5,
"leavingGroup": {
"atoms": []
"atoms": [
9
]
},
"type": "right"
}
]
],
"naturalAnalogShort": "R"
},
"monomer2": {
"type": "monomer",
Expand All @@ -583,14 +580,11 @@
]
},
{
"type": "rg-label",
"label": "O",
"location": [
-1.4399,
0,
0
],
"$refs": [
"rg-1"
]
},
{
Expand All @@ -602,14 +596,11 @@
]
},
{
"type": "rg-label",
"label": "O",
"location": [
0.9601,
0,
0
],
"$refs": [
"rg-2"
]
},
{
Expand Down Expand Up @@ -652,24 +643,28 @@
}
],
"classHELM": "RNA",
"naturalAnalogShort": "P",
"id": "P___Phosphate",
"alias": "P",
"attachmentPoints": [
{
"attachmentAtom": 1,
"attachmentAtom": 0,
"leavingGroup": {
"atoms": []
"atoms": [
1
]
},
"type": "left"
},
{
"attachmentAtom": 3,
"attachmentAtom": 0,
"leavingGroup": {
"atoms": []
"atoms": [
3
]
},
"type": "right"
}
]
],
"naturalAnalogShort": "P"
}
}
Loading
Loading