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#3181 - Autotests: Open and Save files (RXN) #3244

Merged
merged 12 commits into from
Oct 16, 2023
Merged

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Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ test.describe('S-Groups', () => {
Description: Open file with S-groups (with Unsupported S-group type GEN) and see that brackets in place for all S-Groups except DAT
*/
await openFileAndAddToCanvas(
'structure-with-s-groups-with-unsupported-s-group-type.rxn',
'Rxn-V2000/structure-with-s-groups-with-unsupported-s-group-type.rxn',
page,
);
});
Expand Down
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
$RXN

-INDIGO- 1006230821

1 0
$MOL

-INDIGO-10062308212D

6 6 0 0 0 0 0 0 0 0999 V2000
13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5652 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7016 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5652 -8.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8348 -8.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7038 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
1 5 1 0 0 0 0
5 6 6 0 0 0 0
6 4 1 0 0 0 0
4 2 3 0 0 0 0
2 3 1 0 0 0 0
M END
Original file line number Diff line number Diff line change
@@ -0,0 +1,41 @@
$RXN

-INDIGO- 1006231119

1 1
$MOL

-INDIGO-10062311192D

6 6 0 0 0 0 0 0 0 0999 V2000
13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5652 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7016 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5652 -8.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8348 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7038 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
6 4 1 0 0 0 0
4 2 2 0 0 0 0
2 3 1 0 0 0 0
M END
$MOL

-INDIGO-10062311192D

6 6 0 0 0 0 0 0 0 0999 V2000
13.8348 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5652 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7016 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5652 -3.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8348 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7038 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
6 4 1 0 0 0 0
4 2 2 0 0 0 0
2 3 1 0 0 0 0
M END
Original file line number Diff line number Diff line change
@@ -0,0 +1,154 @@
$RXN V3000

ChemDraw12232218102D

M V30 COUNTS 6 2
M V30 BEGIN REACTANT
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.410997 0.715841 0.000000 0
M V30 2 C 0.825429 0.002476 0.000000 0
M V30 3 C 0.414571 0.715565 0.000000 0
M V30 4 C 0.412646 -0.712814 0.000000 0
M V30 5 C -0.825430 -0.002200 0.000000 0
M V30 6 C -0.408796 -0.714189 0.000000 0
M V30 7 C -0.823505 1.430305 0.000000 0
M V30 8 C -0.818554 -1.430305 0.000000 0
M V30 9 C -1.650447 -0.004399 0.000000 0
M V30 10 C 1.650447 0.002200 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 3 1
M V30 2 2 4 2
M V30 3 1 1 5
M V30 4 1 2 3
M V30 5 2 5 6
M V30 6 1 6 4
M V30 7 1 1 7
M V30 8 1 6 8
M V30 9 1 5 9
M V30 10 1 2 10
M V30 END BOND
M V30 END CTAB
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.410997 0.715841 0.000000 0
M V30 2 C 0.825429 0.002476 0.000000 0
M V30 3 C 0.414571 0.715565 0.000000 0
M V30 4 C 0.412646 -0.712814 0.000000 0
M V30 5 C -0.825430 -0.002200 0.000000 0
M V30 6 C -0.408796 -0.714189 0.000000 0
M V30 7 C -0.823505 1.430305 0.000000 0
M V30 8 C -0.818554 -1.430305 0.000000 0
M V30 9 C -1.650447 -0.004399 0.000000 0
M V30 10 C 1.650447 0.002200 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 3 1
M V30 2 2 4 2
M V30 3 1 1 5
M V30 4 1 2 3
M V30 5 2 5 6
M V30 6 1 6 4
M V30 7 1 1 7
M V30 8 1 6 8
M V30 9 1 5 9
M V30 10 1 2 10
M V30 END BOND
M V30 END CTAB
M V30 BEGIN CTAB
M V30 COUNTS 1 0 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.000000 0.000000 0.000000 0
M V30 END ATOM
M V30 END CTAB
M V30 BEGIN CTAB
M V30 COUNTS 1 0 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.000000 0.000000 0.000000 0
M V30 END ATOM
M V30 END CTAB
M V30 BEGIN CTAB
M V30 COUNTS 2 1 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.412508 0.000000 0.000000 0 CHG=2
M V30 2 O 0.412508 0.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 END BOND
M V30 END CTAB
M V30 BEGIN CTAB
M V30 COUNTS 2 1 0 0 0
M V30 BEGIN ATOM
M V30 1 O -0.412508 0.000000 0.000000 0
M V30 2 O 0.412508 0.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 END BOND
M V30 END CTAB
M V30 END REACTANT
M V30 BEGIN PRODUCT
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.208865 0.715841 0.000000 0
M V30 2 C 1.445293 0.002476 0.000000 0
M V30 3 C 1.034434 0.715565 0.000000 0
M V30 4 C 1.032509 -0.712814 0.000000 0
M V30 5 C -0.205565 -0.002200 0.000000 0
M V30 6 C 0.211067 -0.714189 0.000000 0
M V30 7 C -0.198690 -1.430305 0.000000 0
M V30 8 C -1.030584 -0.004399 0.000000 0
M V30 9 O -1.445293 0.708690 0.000000 0
M V30 10 O -1.441169 -0.720239 0.000000 0
M V30 11 C -0.203641 1.430305 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 3 1
M V30 2 2 4 2
M V30 3 1 1 5
M V30 4 1 2 3
M V30 5 2 5 6
M V30 6 1 6 4
M V30 7 1 6 7
M V30 8 1 5 8
M V30 9 2 8 9
M V30 10 1 8 10
M V30 11 1 1 11
M V30 END BOND
M V30 END CTAB
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.208865 0.715841 0.000000 0
M V30 2 C 1.445293 0.002476 0.000000 0
M V30 3 C 1.034434 0.715565 0.000000 0
M V30 4 C 1.032509 -0.712814 0.000000 0
M V30 5 C -0.205565 -0.002200 0.000000 0
M V30 6 C 0.211067 -0.714189 0.000000 0
M V30 7 C -0.198690 -1.430305 0.000000 0
M V30 8 C -1.030584 -0.004399 0.000000 0
M V30 9 O -1.445293 0.708690 0.000000 0
M V30 10 O -1.441169 -0.720239 0.000000 0
M V30 11 C -0.203641 1.430305 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 3 1
M V30 2 2 4 2
M V30 3 1 1 5
M V30 4 1 2 3
M V30 5 2 5 6
M V30 6 1 6 4
M V30 7 1 6 7
M V30 8 1 5 8
M V30 9 2 8 9
M V30 10 1 8 10
M V30 11 1 1 11
M V30 END BOND
M V30 END CTAB
M V30 END PRODUCT
M END
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