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YellowFlash1901 committed Aug 27, 2024
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Showing 128 changed files with 5,028 additions and 10,415 deletions.
2 changes: 1 addition & 1 deletion curationTool/ECBLAST_temp_AAM.xml
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
<EC_BLAST>
<ANNOTATION>
<MAPPING STATUS="SELECTED">
<AAM>[O:1]=[O:2]&gt;&gt;[O:1]=[O:2]</AAM>
<AAM>[CH2:1]([CH2:4][CH2:7][CH2:9][CH2:12][CH2:13][CH2:15][CH3:16])[CH:34]=[CH:32][CH2:29][CH2:28][CH2:26][CH2:19][CH2:17][CH2:14][CH2:11][C:8]([O:6][CH2:5][CH:3]([OH:2])[CH2:18][O:20][P:21](=[O:22])([O-:23])[O:24][CH2:25][CH2:27][N+:30]([CH3:31])([CH3:33])[CH3:35])=[O:10].[Na+:36]&gt;&gt;[CH2:1]([CH2:4][CH2:7][CH2:9][CH2:12][CH2:13][CH2:15][CH3:16])[CH:34]=[CH:32][CH2:29][CH2:28][CH2:26][CH2:19][CH2:17][CH2:14][CH2:11][C:8]([O:6][CH2:5][CH:3]([OH:2])[CH2:18][O:20][P:21](=[O:22])([O-:23])[O:24][CH2:25][CH2:27][N+:30]([CH3:31])([CH3:35])[CH3:33])=[O:10].[Na+:36]</AAM>
<RANK_REACTANT>{}</RANK_REACTANT>
<RANK_PRODUCT>{}</RANK_PRODUCT>
</MAPPING>
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17 changes: 8 additions & 9 deletions curationTool/media/rxn_files/rxn1.rxn
Original file line number Diff line number Diff line change
Expand Up @@ -4,20 +4,19 @@ $RXN

1 1
$MOL
Oxygen
RDT 08222418022D
Hydrogen Ion
RDT 08232411062D

2 1 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 0 0
1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2 0 0
1 2 2 0 0 0 0
1 0 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 H 0 3 0 0 0 0 0 0 0 1 0 0
M CHG 1 1 1
M END
$MOL
Oxygen
RDT 08222418022D
RDT 08232411062D

2 1 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2 0 0
2 1 2 0 0 0 0
1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 3 0 0
1 2 2 0 0 0 0
M END
321 changes: 12 additions & 309 deletions curationTool/media/rxn_files/rxn10.rxn
Original file line number Diff line number Diff line change
@@ -1,319 +1,22 @@
$RXN

EC-BLAST smiles
EC-BLAST temp

1 1
$MOL
25hvitd2
RDT 02082416552D
Hydrogen Ion
RDT 08242412572D

74 76 0 0 1 0 0 0 0 0999 V2000
0.5223 14.1005 0.0000 H 0 0 0 0 0 0 0 0 0 31 0 0
0.2416 -5.8907 0.0000 H 0 0 0 0 0 0 0 0 0 32 0 0
2.4507 -4.8083 0.0000 O 0 0 0 0 0 0 0 0 0 1 0 0
3.6957 -5.6448 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
-1.4049 14.1005 0.0000 H 0 0 0 0 0 0 0 0 0 33 0 0
4.3034 -4.2734 0.0000 C 0 0 2 0 0 0 0 0 0 3 0 0
-1.7415 12.2029 0.0000 C 0 0 2 0 0 0 0 0 0 4 0 0
5.5484 -5.1100 0.0000 H 0 0 0 0 0 0 0 0 0 34 0 0
-2.2510 13.6137 0.0000 H 0 0 0 0 0 0 0 0 0 35 0 0
3.1367 -2.6737 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
-3.2196 11.9477 0.0000 O 0 0 0 0 0 0 0 0 0 6 0 0
1.6452 -2.8331 0.0000 H 0 0 0 0 0 0 0 0 0 36 0 0
-4.1797 13.1001 0.0000 H 0 0 0 0 0 0 0 0 0 37 0 0
3.9388 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
5.4303 -0.7039 0.0000 H 0 0 0 0 0 0 0 0 0 38 0 0
-1.7483 10.7108 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
2.7721 0.7364 0.0000 C 0 0 2 0 0 0 0 0 0 9 0 0
1.5270 1.5729 0.0000 H 0 0 0 0 0 0 0 0 0 39 0 0
-3.2248 10.9750 0.0000 H 0 0 0 0 0 0 0 0 0 40 0 0
3.5742 2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0
-2.2620 9.3015 0.0000 H 0 0 0 0 0 0 0 0 0 41 0 0
4.8737 1.7975 0.0000 H 0 0 0 0 0 0 0 0 0 42 0 0
2.1442 3.0066 0.0000 C 0 0 2 0 0 0 0 0 0 11 0 0
2.1442 4.5066 0.0000 C 0 0 2 0 0 0 0 0 0 12 0 0
-0.4558 4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0
-0.9686 5.9163 0.0000 H 0 0 0 0 0 0 0 0 0 43 0 0
3.1428 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 44 0 0
-1.9331 4.2463 0.0000 H 0 0 0 0 0 0 0 0 0 45 0 0
-0.4558 3.0066 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0
0.8442 5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0
-1.9331 3.2669 0.0000 H 0 0 0 0 0 0 0 0 0 46 0 0
-0.9686 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 47 0 0
0.8442 6.7566 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0
0.8442 2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0
2.1432 7.5066 0.0000 H 0 0 0 0 0 0 0 0 0 48 0 0
-1.0454 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 49 0 0
-0.4549 7.5066 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0
1.8082 1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 50 0 0
3.5742 4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 19 0 0
-1.7539 6.7566 0.0000 H 0 0 0 0 0 0 0 0 0 51 0 0
4.8737 5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 52 0 0
2.9665 6.3380 0.0000 H 0 0 0 0 0 0 0 0 0 53 0 0
-0.4549 9.9666 0.0000 C 0 0 0 0 0 0 0 0 0 20 0 0
4.4542 3.7566 0.0000 C 0 0 0 0 0 0 0 0 0 21 0 0
5.5687 2.7527 0.0000 H 0 0 0 0 0 0 0 0 0 54 0 0
0.8453 10.7147 0.0000 C 0 0 0 0 0 0 0 0 0 22 0 0
5.5687 4.7605 0.0000 H 0 0 0 0 0 0 0 0 0 55 0 0
2.3029 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 23 0 0
2.1421 9.9607 0.0000 C 0 0 0 0 0 0 0 0 0 24 0 0
0.8113 1.3563 0.0000 H 0 0 0 0 0 0 0 0 0 56 0 0
2.4616 0.0235 0.0000 H 0 0 0 0 0 0 0 0 0 57 0 0
3.4434 10.7068 0.0000 H 0 0 0 0 0 0 0 0 0 58 0 0
3.7945 1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 59 0 0
1.3992 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0
2.1375 8.4607 0.0000 H 0 0 0 0 0 0 0 0 0 60 0 0
0.3183 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 61 0 0
0.3592 -1.7713 0.0000 H 0 0 0 0 0 0 0 0 0 62 0 0
2.4801 -1.7305 0.0000 H 0 0 0 0 0 0 0 0 0 63 0 0
0.8521 12.2068 0.0000 C 0 0 0 0 0 0 0 0 0 26 0 0
5.3434 -3.1925 0.0000 C 0 0 0 0 0 0 0 0 0 27 0 0
6.4243 -4.2326 0.0000 H 0 0 0 0 0 0 0 0 0 64 0 0
6.3835 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 65 0 0
2.3286 11.9426 0.0000 H 0 0 0 0 0 0 0 0 0 66 0 0
4.2625 -2.1525 0.0000 H 0 0 0 0 0 0 0 0 0 67 0 0
5.1453 -7.6324 0.0000 C 0 0 0 0 0 0 0 0 0 28 0 0
3.5455 -8.7991 0.0000 H 0 0 0 0 0 0 0 0 0 68 0 0
1.3658 13.6161 0.0000 H 0 0 0 0 0 0 0 0 0 69 0 0
6.0291 -8.8444 0.0000 H 0 0 0 0 0 0 0 0 0 70 0 0
6.3572 -6.7486 0.0000 H 0 0 0 0 0 0 0 0 0 71 0 0
2.6557 -6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 29 0 0
-0.4413 12.9509 0.0000 C 0 0 0 0 0 0 0 0 0 30 0 0
1.5748 -5.6857 0.0000 H 0 0 0 0 0 0 0 0 0 72 0 0
1.6156 -7.8066 0.0000 H 0 0 0 0 0 0 0 0 0 73 0 0
3.7366 -7.7658 0.0000 H 0 0 0 0 0 0 0 0 0 74 0 0
71 1 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 6 1 0 0 0 0
4 65 1 0 0 0 0
4 70 1 0 0 0 0
71 5 1 0 0 0 0
6 8 1 1 0 0 0
6 10 1 0 0 0 0
6 60 1 6 0 0 0
7 9 1 6 0 0 0
7 11 1 1 0 0 0
7 16 1 0 0 0 0
71 7 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
43 16 1 0 0 0 0
17 18 1 6 0 0 0
17 20 1 0 0 0 0
17 54 1 1 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
24 23 1 0 0 0 0
34 23 1 0 0 0 0
23 48 1 6 0 0 0
24 27 1 1 0 0 0
24 30 1 0 0 0 0
39 24 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
30 25 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
30 33 2 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
37 40 1 0 0 0 0
37 43 2 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
44 39 1 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
44 47 1 0 0 0 0
46 49 2 0 0 0 0
46 59 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
48 53 1 0 0 0 0
49 52 1 0 0 0 0
49 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
54 58 1 0 0 0 0
59 63 1 0 0 0 0
59 67 1 0 0 0 0
59 71 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 64 1 0 0 0 0
65 66 1 0 0 0 0
65 68 1 0 0 0 0
65 69 1 0 0 0 0
70 72 1 0 0 0 0
70 73 1 0 0 0 0
70 74 1 0 0 0 0
1 0 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 H 0 3 0 0 0 0 0 0 0 1 0 0
M CHG 1 1 1
M END
$MOL
2425dhvitd2
RDT 02082416552D
Oxygen
RDT 08242412572D

75 77 0 0 0 0 0 0 0 0999 V2000
-2.3382 6.7432 0.0000 H 0 0 0 0 0 0 0 0 0 51 0 0
2.9899 4.9532 0.0000 C 0 0 0 0 0 0 0 0 0 19 0 0
3.6783 -2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 67 0 0
4.9642 -5.1234 0.0000 O 0 0 0 0 0 0 0 0 0 75 0 0
2.5524 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
-3.8039 11.4542 0.0000 O 0 0 0 0 0 0 0 0 0 6 0 0
2.3822 6.3246 0.0000 H 0 0 0 0 0 0 0 0 0 53 0 0
4.2894 5.7023 0.0000 H 0 0 0 0 0 0 0 0 0 52 0 0
1.0609 -2.8466 0.0000 H 0 0 0 0 0 0 0 0 0 36 0 0
-4.7640 12.6067 0.0000 H 0 0 0 0 0 0 0 0 0 37 0 0
4.9844 2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 54 0 0
-1.0392 9.4732 0.0000 C 0 0 0 0 0 0 0 0 0 20 0 0
-2.3325 10.2173 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
0.2610 10.2212 0.0000 C 0 0 0 0 0 0 0 0 0 22 0 0
3.8699 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 21 0 0
3.3545 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
2.1878 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0
4.9844 4.7470 0.0000 H 0 0 0 0 0 0 0 0 0 55 0 0
1.7186 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 23 0 0
-3.8091 10.4815 0.0000 H 0 0 0 0 0 0 0 0 0 40 0 0
4.8460 -0.7174 0.0000 H 0 0 0 0 0 0 0 0 0 38 0 0
1.5578 9.4673 0.0000 C 0 0 0 0 0 0 0 0 0 24 0 0
0.2270 1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 56 0 0
-2.8463 8.8080 0.0000 H 0 0 0 0 0 0 0 0 0 41 0 0
0.9427 1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 39 0 0
1.8774 0.0100 0.0000 H 0 0 0 0 0 0 0 0 0 57 0 0
2.8591 10.2133 0.0000 H 0 0 0 0 0 0 0 0 0 58 0 0
2.9899 2.5332 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0
-1.0401 4.4932 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0
0.8149 -0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0
3.2102 1.6603 0.0000 H 0 0 0 0 0 0 0 0 0 59 0 0
0.8038 8.1705 0.0000 H 0 0 0 0 0 0 0 0 0 60 0 0
4.2894 1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 42 0 0
-1.5528 5.9028 0.0000 H 0 0 0 0 0 0 0 0 0 43 0 0
-0.2659 0.3362 0.0000 H 0 0 0 0 0 0 0 0 0 61 0 0
-0.2251 -1.7847 0.0000 H 0 0 0 0 0 0 0 0 0 62 0 0
0.2678 11.7134 0.0000 C 0 0 0 0 0 0 0 0 0 26 0 0
1.5599 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0
1.5599 4.4932 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0
1.8958 -1.7439 0.0000 H 0 0 0 0 0 0 0 0 0 63 0 0
2.5585 3.3739 0.0000 H 0 0 0 0 0 0 0 0 0 44 0 0
2.7226 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
-2.5174 4.2328 0.0000 H 0 0 0 0 0 0 0 0 0 45 0 0
-1.0401 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0
1.4775 -5.6994 0.0000 O 0 0 0 0 0 0 0 0 0 1 0 0
1.7443 11.4492 0.0000 H 0 0 0 0 0 0 0 0 0 66 0 0
0.1305 -6.3594 0.0000 H 0 0 0 0 0 0 0 0 0 32 0 0
4.1721 -8.5236 0.0000 C 0 0 0 0 0 0 0 0 0 29 0 0
0.2599 5.2432 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0
2.9601 -9.4074 0.0000 H 0 0 0 0 0 0 0 0 0 72 0 0
0.7815 13.1226 0.0000 H 0 0 0 0 0 0 0 0 0 69 0 0
-1.0256 12.4575 0.0000 C 0 0 0 0 0 0 0 0 0 30 0 0
-2.5174 3.2535 0.0000 H 0 0 0 0 0 0 0 0 0 46 0 0
5.0559 -9.7355 0.0000 H 0 0 0 0 0 0 0 0 0 73 0 0
4.8622 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 34 0 0
-2.8352 13.1203 0.0000 H 0 0 0 0 0 0 0 0 0 35 0 0
1.0169 -8.3086 0.0000 C 0 0 0 0 0 0 0 0 0 28 0 0
1.2239 1.0940 0.0000 H 0 0 0 0 0 0 0 0 0 50 0 0
0.2599 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0
-2.3258 11.7095 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
-0.0232 -9.3895 0.0000 H 0 0 0 0 0 0 0 0 0 70 0 0
-1.6297 -0.0092 0.0000 H 0 0 0 0 0 0 0 0 0 49 0 0
5.8400 -4.2461 0.0000 H 0 0 0 0 0 0 0 0 0 64 0 0
1.5589 7.4932 0.0000 H 0 0 0 0 0 0 0 0 0 48 0 0
5.7992 -2.1251 0.0000 H 0 0 0 0 0 0 0 0 0 65 0 0
0.2599 6.7432 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0
-1.9892 13.6070 0.0000 H 0 0 0 0 0 0 0 0 0 33 0 0
-1.0392 7.4932 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0
2.0978 -9.3487 0.0000 H 0 0 0 0 0 0 0 0 0 71 0 0
4.7591 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 27 0 0
-1.5528 1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 47 0 0
3.7191 -4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
-0.0620 13.6070 0.0000 H 0 0 0 0 0 0 0 0 0 31 0 0
5.3840 -7.6397 0.0000 H 0 0 0 0 0 0 0 0 0 74 0 0
-0.0640 -7.2686 0.0000 H 0 0 0 0 0 0 0 0 0 68 0 0
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72 70 1 0 0 0 0
2 1 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2 0 0
1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 3 0 0
1 2 2 0 0 0 0
M END
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