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Commit fe5f841a authored by Alexander Rose's avatar Alexander Rose
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improve docking-viewer example 

- add example pdbqt & mol2
parent 2c3f0dbc
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examples/ace2-hit.mol2 0 → 100644
+ 86
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View file @ fe5f841a
@<TRIPOS>MOLECULE
ace2_r_r2.top2000.poses.plain/3_Z1137565832_1_T2.pdb
37 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 64.7720 85.9180 38.1090 C.3 1 LIG1 0.0799
2 C 64.6440 84.6900 37.1570 C.3 1 LIG1 0.0306
3 C 65.2660 83.4260 37.8080 C.3 1 LIG1 0.0927
4 N 66.6560 83.6710 38.1790 N.pl3 1 LIG1 -0.2919
5 C 67.7080 82.9280 37.6260 C.ar 1 LIG1 0.1520
6 C 69.0970 83.1860 37.8250 C.ar 1 LIG1 0.0393
7 C 70.0830 82.4100 37.1810 C.ar 1 LIG1 0.0436
8 C 69.6450 81.3740 36.3510 C.ar 1 LIG1 0.1867
9 N 70.3370 80.5030 35.6050 N.ar 1 LIG1 -0.1270
10 N 69.4700 79.7480 35.0040 N.ar 1 LIG1 -0.1228
11 C 68.2200 80.1120 35.3570 C.ar 1 LIG1 0.2583
12 N 68.3350 81.1470 36.2040 N.ar 1 LIG1 -0.1866
13 N 67.4230 81.8700 36.8030 N.ar 1 LIG1 -0.1473
14 C 66.8190 84.7600 39.1350 C.3 1 LIG1 0.0927
15 C 66.2560 86.0870 38.5570 C.3 1 LIG1 0.0306
16 N 64.4520 87.4670 36.2150 N.am 1 LIG1 -0.2979
17 H 64.9740 86.7650 35.7110 H 1 LIG1 0.1498
18 C 64.2290 87.1720 37.5220 C.2 1 LIG1 0.2224
19 O 63.5690 87.9550 38.2480 O.2 1 LIG1 -0.2751
20 C 64.0160 88.6470 35.5420 C.3 1 LIG1 0.1559
21 C 65.9650 88.2170 32.5700 C.ar 1 LIG1 0.1629
22 N 65.8040 88.0390 33.8860 N.ar 1 LIG1 -0.3232
23 H 66.4190 87.5270 34.5040 H 1 LIG1 0.1686
24 C 64.6770 88.6690 34.2330 C.ar 1 LIG1 0.1601
25 N 64.1890 89.2810 33.1430 N.ar 1 LIG1 -0.1318
26 N 64.9640 89.0070 32.1450 N.ar 1 LIG1 -0.1293
27 F 69.9260 86.0280 29.3520 F 1 LIG1 -0.2042
28 C 68.9880 86.5420 30.0990 C.ar 1 LIG1 0.1401
29 C 67.6590 86.0900 29.9830 C.ar 1 LIG1 0.0297
30 C 66.6500 86.6450 30.7950 C.ar 1 LIG1 0.0053
31 C 66.9590 87.6470 31.7450 C.ar 1 LIG1 0.0359
32 C 68.2970 88.0990 31.8400 C.ar 1 LIG1 0.0053
33 C 69.3030 87.5560 31.0230 C.ar 1 LIG1 0.0297
34 C 66.9850 79.4910 34.8440 C.3 1 LIG1 0.4541
35 F 67.3150 78.4110 34.0640 F 1 LIG1 -0.1631
36 F 66.2460 80.3690 34.0910 F 1 LIG1 -0.1631
37 F 66.1920 79.0650 35.8800 F 1 LIG1 -0.1631
@<TRIPOS>BOND
1 1 2 1
2 1 18 1
3 1 15 1
4 2 3 1
5 3 4 1
6 4 5 1
7 4 14 1
8 5 13 ar
9 5 6 ar
10 6 7 ar
11 7 8 ar
12 8 9 ar
13 8 12 ar
14 9 10 ar
15 10 11 ar
16 11 34 1
17 11 12 ar
18 12 13 ar
19 14 15 1
20 16 20 1
21 16 17 1
22 16 18 am
23 18 19 2
24 20 24 1
25 21 31 1
26 21 26 ar
27 21 22 ar
28 22 24 ar
29 22 23 1
30 24 25 ar
31 25 26 ar
32 27 28 1
33 28 29 ar
34 28 33 ar
35 29 30 ar
36 30 31 ar
37 31 32 ar
38 32 33 ar
39 34 35 1
40 34 36 1
41 34 37 1
examples/ace2.pdbqt 0 → 100644
+ 7628
− 0
View file @ fe5f841a
This diff is collapsed.
src/apps/docking-viewer/index.html
+ 2
− 2
View file @ fe5f841a
......@@ -23,8 +23,8 @@
var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
}
var pdbqt = getParam('pdbqt', '[^&]+').trim();
var mol2 = getParam('mol2', '[^&]+').trim();
var pdbqt = getParam('pdbqt', '[^&]+').trim() || '../../examples/ace2.pdbqt';
var mol2 = getParam('mol2', '[^&]+').trim() || '../../examples/ace2-hit.mol2';
DockingViewer.create('app', [0x33DD22, 0x1133EE], true).then(viewer => {
viewer.loadStructuresFromUrlsAndMerge([
......
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