jebus/enviPy-bayer
1
0
Fork 0
forked from enviPath/enviPy
Code Issues Pull Requests Actions Releases Activity

Current Dev State

Browse Source
This commit is contained in:
Tim Lorsbach
2025-06-23 20:13:54 +02:00
parent b4f9bb277d
commit ded50edaa2
22617 changed files with 4345095 additions and 174 deletions
Download Patch File Download Diff File Expand all files Collapse all files

174
static/js/ketcher2/test/fixtures/super/reaction.rxn vendored Normal file
View File

@ -0,0 +1,174 @@
$RXN
2 1 0
$MOL
Ketcher 04131617372D 1 1.00000 0.00000 0
6 6 0 1 0 999 V2000
0.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 2 0 0 0
3 4 1 0 0 0
4 5 2 0 0 0
5 6 1 0 0 0
6 1 2 0 0 0
M END
$MOL
Ketcher 04131617372D 1 1.00000 0.00000 0
43 42 0 1 0 999 V2000
3.7320 -2.0002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
7.1962 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 1
8.0622 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
8.9282 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
9.7943 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
10.6603 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
11.5264 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
12.3925 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1245 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8566 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7226 -2.5001 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
17.5886 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4547 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1867 -2.5001 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4547 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4547 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3207 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1867 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5886 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7226 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8566 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 1 0
14.9905 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1245 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3925 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5264 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8566 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 3.5001 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
14.1245 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7943 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7943 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 -3.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
7 8 1 0 0 0
8 9 1 0 0 0
9 10 1 0 0 0
10 11 2 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
16 17 1 0 0 0
17 18 1 0 0 0
18 19 1 0 0 0
19 20 1 0 0 0
17 21 1 0 0 0
21 22 1 0 0 0
22 23 1 0 0 0
23 24 1 0 0 0
24 25 1 0 0 0
25 26 1 0 0 0
23 27 1 0 0 0
27 28 1 0 0 0
28 29 1 0 0 0
29 30 1 0 0 0
30 31 1 0 0 0
31 32 1 0 0 0
32 33 1 0 0 0
33 34 1 0 0 0
29 35 1 6 0 0
35 36 1 0 0 0
36 37 1 0 0 0
31 38 1 0 0 0
9 39 1 1 0 0
39 40 1 0 0 0
40 41 1 0 0 0
12 42 1 6 0 0
3 43 1 0 0 0
7 6 1 0 0 0
M CHG 1 27 2
M ISO 1 21 13
M RAD 1 24 1
M RGP 2 20 2 37 1
M RBC 1 33 -2
M SUB 1 18 -2
M UNS 1 4 1
M STY 1 1 DAT
M SLB 1 1 1
M SAL 1 1 9
M SDT 1 Purity
M SDD 1 -1.9546 -2.1107 DR ALL 1 0
M SED 1 Purity = 50%
M END
$MOL
Ketcher 04131617372D 1 1.00000 0.00000 0
19 18 0 1 0 999 V2000
26.1867 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0527 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
27.9187 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
28.7847 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
29.6509 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
30.5169 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
31.3829 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
32.2489 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
33.1150 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9811 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8471 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7131 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5792 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3112 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1772 -0.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
31.3829 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8471 0.7500 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0
36.5792 0.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 2 3 0 0
3 4 1 0 2 0
4 5 8 0 0 0
5 6 1 0 1 0
6 7 4 0 0 0
7 8 1 0 0 -1
8 9 5 0 0 0
9 10 1 0 0 4
10 11 6 0 0 0
11 12 1 0 0 8
12 13 7 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
7 17 1 0 0 0
11 18 1 0 0 0
13 19 1 0 0 0
A 17
CYC
M ALS 16 4 T C Si Ge As
M ALS 19 4 F B C N P
M END